Molecule SMILES: CC1C(O)C(C)N1C=O
Rotational constants A, B, C (GHz): 2.36618, 1.37542, 0.99336
Dipole moment mu (Debye): 4.8656
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1235.3915
Zero-point vibrational energy (Hartree): 0.169201
Internal energy at 0 K (Hartree): -440.301362
Internal energy at 298.15 K (Hartree): -440.291411
Enthalpy at 298.15 K (Hartree): -440.290467
Free energy at 298.15 K (Hartree): -440.336571
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -1885.4813123721
Atomization energy at 298.15 K (kcal/mol): -1897.011790247
Atomization enthalpy at 298.15 K (kcal/mol): -1908.27369427
Atomization free energy at 298.15 K (kcal/mol): -1751.070767099