Molecule SMILES: CC1C2C3CC4C3C1N24
Rotational constants A, B, C (GHz): 3.68841, 1.67828, 1.54858
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 945.3813
Zero-point vibrational energy (Hartree): 0.174277
Internal energy at 0 K (Hartree): -365.951912
Internal energy at 298.15 K (Hartree): -365.94536
Enthalpy at 298.15 K (Hartree): -365.944416
Free energy at 298.15 K (Hartree): -365.982451
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1939.5499978481
Atomization energy at 298.15 K (kcal/mol): -1953.2146338321
Atomization enthalpy at 298.15 K (kcal/mol): -1964.476537855
Atomization free energy at 298.15 K (kcal/mol): -1802.7210328891