Molecule SMILES: CC1C(C=O)N1C=O
Rotational constants A, B, C (GHz): 2.39231, 1.94776, 1.306
Dipole moment mu (Debye): 4.8315
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 951.2484
Zero-point vibrational energy (Hartree): 0.116607
Internal energy at 0 K (Hartree): -399.798757
Internal energy at 298.15 K (Hartree): -399.790532
Enthalpy at 298.15 K (Hartree): -399.789588
Free energy at 298.15 K (Hartree): -399.831827
Heat capacity at 298.15 K (cal/mol K): 28.535
Atomization energy at 0 K (kcal/mol): -1474.6254422031
Atomization energy at 298.15 K (kcal/mol): -1482.795609383
Atomization enthalpy at 298.15 K (kcal/mol): -1491.09316089
Atomization free energy at 298.15 K (kcal/mol): -1374.741697128