Molecule SMILES: CN1C2C=C(C)C1C2O
Rotational constants A, B, C (GHz): 2.82469, 1.35428, 1.22089
Dipole moment mu (Debye): 1.9144
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1143.515
Zero-point vibrational energy (Hartree): 0.16966
Internal energy at 0 K (Hartree): -403.085611
Internal energy at 298.15 K (Hartree): -403.076737
Enthalpy at 298.15 K (Hartree): -403.075792
Free energy at 298.15 K (Hartree): -403.118482
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -1886.771470876
Atomization energy at 298.15 K (kcal/mol): -1898.978403453
Atomization enthalpy at 298.15 K (kcal/mol): -1910.239679967
Atomization free energy at 298.15 K (kcal/mol): -1751.149833233