Molecule SMILES: OC1C=CC23CCC12N3
Rotational constants A, B, C (GHz): 2.66878, 1.83053, 1.45567
Dipole moment mu (Debye): 2.0197
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 951.7157
Zero-point vibrational energy (Hartree): 0.149535
Internal energy at 0 K (Hartree): -401.890014
Internal energy at 298.15 K (Hartree): -401.882722
Enthalpy at 298.15 K (Hartree): -401.881778
Free energy at 298.15 K (Hartree): -401.92129
Heat capacity at 298.15 K (cal/mol K): 29.894
Atomization energy at 0 K (kcal/mol): -1764.3752129171
Atomization energy at 298.15 K (kcal/mol): -1775.7977592441
Atomization enthalpy at 298.15 K (kcal/mol): -1785.873671257
Atomization free energy at 298.15 K (kcal/mol): -1641.1236601911