Molecule SMILES: N1C2C=CC3OC3C12
Rotational constants A, B, C (GHz): 3.40383, 2.73034, 1.8471
Dipole moment mu (Debye): 2.4771
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 721.251
Zero-point vibrational energy (Hartree): 0.121979
Internal energy at 0 K (Hartree): -362.626861
Internal energy at 298.15 K (Hartree): -362.621102
Enthalpy at 298.15 K (Hartree): -362.620157
Free energy at 298.15 K (Hartree): -362.65644
Heat capacity at 298.15 K (cal/mol K): 23.537
Atomization energy at 0 K (kcal/mol): -1503.435007902
Atomization energy at 298.15 K (kcal/mol): -1513.1532397851
Atomization enthalpy at 298.15 K (kcal/mol): -1521.450163783
Atomization free energy at 298.15 K (kcal/mol): -1401.61665258