Molecule SMILES: C1C(=O)CN1C=O
Rotational constants A, B, C (GHz): 9.18247, 1.61359, 1.40562
Dipole moment mu (Debye): 2.2008
Isotropic polarizability alpha (Bohr^3): 53.31
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 787.1285
Zero-point vibrational energy (Hartree): 0.089185
Internal energy at 0 K (Hartree): -360.530885
Internal energy at 298.15 K (Hartree): -360.524349
Enthalpy at 298.15 K (Hartree): -360.523405
Free energy at 298.15 K (Hartree): -360.562089
Heat capacity at 298.15 K (cal/mol K): 22.315
Atomization energy at 0 K (kcal/mol): -1210.724022217
Atomization energy at 298.15 K (kcal/mol): -1217.287766357
Atomization enthalpy at 298.15 K (kcal/mol): -1223.806957358
Atomization free energy at 298.15 K (kcal/mol): -1132.167425525