Molecule SMILES: CCC1C(C=O)N1C=O
Rotational constants A, B, C (GHz): 2.14099, 1.37546, 1.12014
Dipole moment mu (Debye): 4.6045
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1187.8225
Zero-point vibrational energy (Hartree): 0.145114
Internal energy at 0 K (Hartree): -439.086808
Internal energy at 298.15 K (Hartree): -439.077277
Enthalpy at 298.15 K (Hartree): -439.076333
Free energy at 298.15 K (Hartree): -439.1215
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -1751.1893663001
Atomization energy at 298.15 K (kcal/mol): -1761.206292467
Atomization enthalpy at 298.15 K (kcal/mol): -1771.28220448
Atomization free energy at 298.15 K (kcal/mol): -1629.8253606461