Molecule SMILES: CN1C2CC(O)C2C1=O
Rotational constants A, B, C (GHz): 2.43617, 1.61255, 1.24491
Dipole moment mu (Debye): 4.7662
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1064.5662
Zero-point vibrational energy (Hartree): 0.147382
Internal energy at 0 K (Hartree): -439.084887
Internal energy at 298.15 K (Hartree): -439.076226
Enthalpy at 298.15 K (Hartree): -439.075282
Free energy at 298.15 K (Hartree): -439.118425
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1749.983921511
Atomization energy at 298.15 K (kcal/mol): -1760.5467805081
Atomization enthalpy at 298.15 K (kcal/mol): -1770.622692521
Atomization free energy at 298.15 K (kcal/mol): -1627.895770471