Molecule SMILES: C1CN=COC1=O
Rotational constants A, B, C (GHz): 5.3113, 2.74199, 1.90934
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 51.04
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 626.1609
Zero-point vibrational energy (Hartree): 0.091807
Internal energy at 0 K (Hartree): -360.559076
Internal energy at 298.15 K (Hartree): -360.55341
Enthalpy at 298.15 K (Hartree): -360.552466
Free energy at 298.15 K (Hartree): -360.588698
Heat capacity at 298.15 K (cal/mol K): 20.591
Atomization energy at 0 K (kcal/mol): -1228.4141284361
Atomization energy at 298.15 K (kcal/mol): -1235.523805406
Atomization enthalpy at 298.15 K (kcal/mol): -1242.042996407
Atomization free energy at 298.15 K (kcal/mol): -1148.8648125061