Molecule SMILES: O=CC1COC=N1
Rotational constants A, B, C (GHz): 5.83573, 2.23257, 1.8583
Dipole moment mu (Debye): 1.6767
Isotropic polarizability alpha (Bohr^3): 50.61
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 658.1344
Zero-point vibrational energy (Hartree): 0.090843
Internal energy at 0 K (Hartree): -360.529678
Internal energy at 298.15 K (Hartree): -360.523608
Enthalpy at 298.15 K (Hartree): -360.522664
Free energy at 298.15 K (Hartree): -360.560282
Heat capacity at 298.15 K (cal/mol K): 20.771
Atomization energy at 0 K (kcal/mol): -1209.966618854
Atomization energy at 298.15 K (kcal/mol): -1216.8227821881
Atomization enthalpy at 298.15 K (kcal/mol): -1223.341973189
Atomization free energy at 298.15 K (kcal/mol): -1131.033516762