Molecule SMILES: CC12C3CN(CC1=O)C23
Rotational constants A, B, C (GHz): 2.53565, 2.00774, 1.39111
Dipole moment mu (Debye): 2.4692
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 960.0743
Zero-point vibrational energy (Hartree): 0.148688
Internal energy at 0 K (Hartree): -401.930352
Internal energy at 298.15 K (Hartree): -401.922915
Enthalpy at 298.15 K (Hartree): -401.921971
Free energy at 298.15 K (Hartree): -401.96201
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -1789.6876709591
Atomization energy at 298.15 K (kcal/mol): -1801.019228481
Atomization enthalpy at 298.15 K (kcal/mol): -1811.095140494
Atomization free energy at 298.15 K (kcal/mol): -1666.6758266711