Molecule SMILES: O=CC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.29043, 1.96109, 1.91107
Dipole moment mu (Debye): 3.546
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 749.463
Zero-point vibrational energy (Hartree): 0.119324
Internal energy at 0 K (Hartree): -362.592705
Internal energy at 298.15 K (Hartree): -362.586396
Enthalpy at 298.15 K (Hartree): -362.585452
Free energy at 298.15 K (Hartree): -362.623354
Heat capacity at 298.15 K (cal/mol K): 24.06
Atomization energy at 0 K (kcal/mol): -1482.0018104981
Atomization energy at 298.15 K (kcal/mol): -1491.3749124311
Atomization enthalpy at 298.15 K (kcal/mol): -1499.672463938
Atomization free energy at 298.15 K (kcal/mol): -1380.854889806