Molecule SMILES: OC1CC1C(=O)OC=N
Rotational constants A, B, C (GHz): 4.51814, 0.8598, 0.80079
Dipole moment mu (Debye): 1.1346
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1417.1818
Zero-point vibrational energy (Hartree): 0.123012
Internal energy at 0 K (Hartree): -475.037915
Internal energy at 298.15 K (Hartree): -475.029212
Enthalpy at 298.15 K (Hartree): -475.028268
Free energy at 298.15 K (Hartree): -475.072101
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1584.1753359141
Atomization energy at 298.15 K (kcal/mol): -1592.934106536
Atomization enthalpy at 298.15 K (kcal/mol): -1601.824026539
Atomization free energy at 298.15 K (kcal/mol): -1475.608748806