Molecule SMILES: CCNC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.17478, 1.07896, 0.89049
Dipole moment mu (Debye): 3.584
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1333.5176
Zero-point vibrational energy (Hartree): 0.146982
Internal energy at 0 K (Hartree): -439.071244
Internal energy at 298.15 K (Hartree): -439.062512
Enthalpy at 298.15 K (Hartree): -439.061568
Free energy at 298.15 K (Hartree): -439.105317
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1741.422816224
Atomization energy at 298.15 K (kcal/mol): -1751.9411220821
Atomization enthalpy at 298.15 K (kcal/mol): -1762.017034095
Atomization free energy at 298.15 K (kcal/mol): -1619.670382499