Molecule SMILES: OC12CCN3C1C=CC23
Rotational constants A, B, C (GHz): 2.72048, 2.11349, 1.55719
Dipole moment mu (Debye): 2.1524
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 894.6658
Zero-point vibrational energy (Hartree): 0.149679
Internal energy at 0 K (Hartree): -401.900231
Internal energy at 298.15 K (Hartree): -401.893368
Enthalpy at 298.15 K (Hartree): -401.892424
Free energy at 298.15 K (Hartree): -401.930898
Heat capacity at 298.15 K (cal/mol K): 28.929
Atomization energy at 0 K (kcal/mol): -1770.78647237
Atomization energy at 298.15 K (kcal/mol): -1782.478220058
Atomization enthalpy at 298.15 K (kcal/mol): -1792.554132071
Atomization free energy at 298.15 K (kcal/mol): -1647.152766663