Molecule SMILES: CNC12CC1OCC2=O
Rotational constants A, B, C (GHz): 2.68565, 1.5671, 1.13417
Dipole moment mu (Debye): 1.2603
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1094.1995
Zero-point vibrational energy (Hartree): 0.147438
Internal energy at 0 K (Hartree): -439.07241
Internal energy at 298.15 K (Hartree): -439.06392
Enthalpy at 298.15 K (Hartree): -439.062976
Free energy at 298.15 K (Hartree): -439.105548
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1742.154491718
Atomization energy at 298.15 K (kcal/mol): -1752.824654754
Atomization enthalpy at 298.15 K (kcal/mol): -1762.900566767
Atomization free energy at 298.15 K (kcal/mol): -1619.815337078