Molecule SMILES: CC1C(=O)N2CC12C=O
Rotational constants A, B, C (GHz): 2.94214, 1.3022, 1.07537
Dipole moment mu (Debye): 3.5673
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1126.2356
Zero-point vibrational energy (Hartree): 0.122219
Internal energy at 0 K (Hartree): -437.87399
Internal energy at 298.15 K (Hartree): -437.865437
Enthalpy at 298.15 K (Hartree): -437.864492
Free energy at 298.15 K (Hartree): -437.907484
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1617.986775852
Atomization energy at 298.15 K (kcal/mol): -1626.840300333
Atomization enthalpy at 298.15 K (kcal/mol): -1635.729592827
Atomization free energy at 298.15 K (kcal/mol): -1509.2419761881