Molecule SMILES: C1C2CC3=COC=C3N12
Rotational constants A, B, C (GHz): 3.95613, 1.58948, 1.23728
Dipole moment mu (Debye): 1.9609
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 971.9021
Zero-point vibrational energy (Hartree): 0.127757
Internal energy at 0 K (Hartree): -400.742359
Internal energy at 298.15 K (Hartree): -400.736104
Enthalpy at 298.15 K (Hartree): -400.73516
Free energy at 298.15 K (Hartree): -400.77281
Heat capacity at 298.15 K (cal/mol K): 25.82
Atomization energy at 0 K (kcal/mol): -1672.0629914361
Atomization energy at 298.15 K (kcal/mol): -1682.3591591081
Atomization enthalpy at 298.15 K (kcal/mol): -1691.249079111
Atomization free energy at 298.15 K (kcal/mol): -1561.6647055571