Molecule SMILES: CC1(NCC2OC12)C=O
Rotational constants A, B, C (GHz): 2.35523, 1.63491, 1.43394
Dipole moment mu (Debye): 1.6077
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1006.8407
Zero-point vibrational energy (Hartree): 0.146531
Internal energy at 0 K (Hartree): -439.070948
Internal energy at 298.15 K (Hartree): -439.062517
Enthalpy at 298.15 K (Hartree): -439.061573
Free energy at 298.15 K (Hartree): -439.103988
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1741.23707356
Atomization energy at 298.15 K (kcal/mol): -1751.9442596271
Atomization enthalpy at 298.15 K (kcal/mol): -1762.02017164
Atomization free energy at 298.15 K (kcal/mol): -1618.836423038