Molecule SMILES: CNC12CC1COC2=O
Rotational constants A, B, C (GHz): 2.68461, 1.6087, 1.16035
Dipole moment mu (Debye): 3.4073
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1080.0647
Zero-point vibrational energy (Hartree): 0.14893
Internal energy at 0 K (Hartree): -439.105296
Internal energy at 298.15 K (Hartree): -439.097067
Enthalpy at 298.15 K (Hartree): -439.096123
Free energy at 298.15 K (Hartree): -439.138076
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1762.7907526921
Atomization energy at 298.15 K (kcal/mol): -1773.624695577
Atomization enthalpy at 298.15 K (kcal/mol): -1783.70060759
Atomization free energy at 298.15 K (kcal/mol): -1640.22694983