Molecule SMILES: O=CC(=O)C12CC(C1)N2
Rotational constants A, B, C (GHz): 2.8025, 1.48724, 1.14649
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.1035
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1062.7806
Zero-point vibrational energy (Hartree): 0.12371
Internal energy at 0 K (Hartree): -437.822536
Internal energy at 298.15 K (Hartree): -437.814613
Enthalpy at 298.15 K (Hartree): -437.813669
Free energy at 298.15 K (Hartree): -437.855813
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1585.6989277661
Atomization energy at 298.15 K (kcal/mol): -1594.947782917
Atomization enthalpy at 298.15 K (kcal/mol): -1603.83770292
Atomization free energy at 298.15 K (kcal/mol): -1476.8179586491