Molecule SMILES: CC1C2N(C)C(=O)C12O
Rotational constants A, B, C (GHz): 2.08234, 1.6525, 1.2988
Dipole moment mu (Debye): 3.3423
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1078.6965
Zero-point vibrational energy (Hartree): 0.145668
Internal energy at 0 K (Hartree): -439.070753
Internal energy at 298.15 K (Hartree): -439.061401
Enthalpy at 298.15 K (Hartree): -439.060457
Free energy at 298.15 K (Hartree): -439.104489
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1741.1147093051
Atomization energy at 298.15 K (kcal/mol): -1751.243959583
Atomization enthalpy at 298.15 K (kcal/mol): -1761.319871596
Atomization free energy at 298.15 K (kcal/mol): -1619.150805047