Molecule SMILES: CC12C3N1C1CC3=CC21
Rotational constants A, B, C (GHz): 2.9486, 1.75625, 1.40197
Dipole moment mu (Debye): 1.3652
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 972.7343
Zero-point vibrational energy (Hartree): 0.147639
Internal energy at 0 K (Hartree): -364.735743
Internal energy at 298.15 K (Hartree): -364.728066
Enthalpy at 298.15 K (Hartree): -364.727122
Free energy at 298.15 K (Hartree): -364.767643
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1804.244624741
Atomization energy at 298.15 K (kcal/mol): -1815.4262076121
Atomization enthalpy at 298.15 K (kcal/mol): -1825.502119625
Atomization free energy at 298.15 K (kcal/mol): -1681.640661303