Molecule SMILES: O=CC12CC1CNC2=O
Rotational constants A, B, C (GHz): 2.6211, 1.61846, 1.15716
Dipole moment mu (Debye): 4.406
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1041.0848
Zero-point vibrational energy (Hartree): 0.12535
Internal energy at 0 K (Hartree): -437.930916
Internal energy at 298.15 K (Hartree): -437.923101
Enthalpy at 298.15 K (Hartree): -437.922156
Free energy at 298.15 K (Hartree): -437.963421
Heat capacity at 298.15 K (cal/mol K): 29.083
Atomization energy at 0 K (kcal/mol): -1653.7083531861
Atomization energy at 298.15 K (kcal/mol): -1663.024979309
Atomization enthalpy at 298.15 K (kcal/mol): -1671.914271803
Atomization free energy at 298.15 K (kcal/mol): -1544.342947121