Molecule SMILES: CC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.927, 2.9229, 2.61882
Dipole moment mu (Debye): 1.64
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 607.3641
Zero-point vibrational energy (Hartree): 0.138387
Internal energy at 0 K (Hartree): -288.573876
Internal energy at 298.15 K (Hartree): -288.568129
Enthalpy at 298.15 K (Hartree): -288.567184
Free energy at 298.15 K (Hartree): -288.603011
Heat capacity at 298.15 K (cal/mol K): 23.037
Atomization energy at 0 K (kcal/mol): -1510.367727334
Atomization energy at 298.15 K (kcal/mol): -1520.9820420691
Atomization enthalpy at 298.15 K (kcal/mol): -1529.872589581
Atomization free energy at 298.15 K (kcal/mol): -1404.282938321