Molecule SMILES: O=CC1COC=NC1
Rotational constants A, B, C (GHz): 4.79242, 1.42188, 1.16403
Dipole moment mu (Debye): 1.8318
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 972.6111
Zero-point vibrational energy (Hartree): 0.119869
Internal energy at 0 K (Hartree): -399.814883
Internal energy at 298.15 K (Hartree): -399.807671
Enthalpy at 298.15 K (Hartree): -399.806727
Free energy at 298.15 K (Hartree): -399.847117
Heat capacity at 298.15 K (cal/mol K): 25.594
Atomization energy at 0 K (kcal/mol): -1484.7446523371
Atomization energy at 298.15 K (kcal/mol): -1493.550486134
Atomization enthalpy at 298.15 K (kcal/mol): -1501.848037641
Atomization free energy at 298.15 K (kcal/mol): -1384.3363097381