Molecule SMILES: O=C1CC2CCN=C2O1
Rotational constants A, B, C (GHz): 4.34022, 1.30123, 1.04499
Dipole moment mu (Debye): 4.6332
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1094.9001
Zero-point vibrational energy (Hartree): 0.127022
Internal energy at 0 K (Hartree): -437.946716
Internal energy at 298.15 K (Hartree): -437.939901
Enthalpy at 298.15 K (Hartree): -437.938957
Free energy at 298.15 K (Hartree): -437.978108
Heat capacity at 298.15 K (cal/mol K): 26.628
Atomization energy at 0 K (kcal/mol): -1663.6229953861
Atomization energy at 298.15 K (kcal/mol): -1673.5671305091
Atomization enthalpy at 298.15 K (kcal/mol): -1682.457050512
Atomization free energy at 298.15 K (kcal/mol): -1553.5591718041