Molecule SMILES: OC1CC1C1=NON=C1
Rotational constants A, B, C (GHz): 3.95287, 1.15035, 0.99427
Dipole moment mu (Debye): 5.4766
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1154.0503
Zero-point vibrational energy (Hartree): 0.112802
Internal energy at 0 K (Hartree): -453.882883
Internal energy at 298.15 K (Hartree): -453.875355
Enthalpy at 298.15 K (Hartree): -453.874411
Free energy at 298.15 K (Hartree): -453.91553
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1474.963042045
Atomization energy at 298.15 K (kcal/mol): -1483.570582998
Atomization enthalpy at 298.15 K (kcal/mol): -1491.867506996
Atomization free energy at 298.15 K (kcal/mol): -1372.0641162251