Molecule SMILES: CC12C=CC34CN(C13)C24
Rotational constants A, B, C (GHz): 3.08175, 2.05975, 1.45954
Dipole moment mu (Debye): 1.6659
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 917.1661
Zero-point vibrational energy (Hartree): 0.147983
Internal energy at 0 K (Hartree): -364.678396
Internal energy at 298.15 K (Hartree): -364.671614
Enthalpy at 298.15 K (Hartree): -364.670669
Free energy at 298.15 K (Hartree): -364.708945
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1768.2588661181
Atomization energy at 298.15 K (kcal/mol): -1780.0020695441
Atomization enthalpy at 298.15 K (kcal/mol): -1790.077354048
Atomization free energy at 298.15 K (kcal/mol): -1644.8071380211