Molecule SMILES: OCC12CC3C=CC1N23
Rotational constants A, B, C (GHz): 4.12413, 1.35183, 1.20459
Dipole moment mu (Debye): 1.9587
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1048.6985
Zero-point vibrational energy (Hartree): 0.149616
Internal energy at 0 K (Hartree): -401.903107
Internal energy at 298.15 K (Hartree): -401.89583
Enthalpy at 298.15 K (Hartree): -401.894886
Free energy at 298.15 K (Hartree): -401.934822
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1772.591188254
Atomization energy at 298.15 K (kcal/mol): -1784.0231472161
Atomization enthalpy at 298.15 K (kcal/mol): -1794.099059229
Atomization free energy at 298.15 K (kcal/mol): -1649.615111979