Molecule SMILES: CC1N2C3CC2C13C
Rotational constants A, B, C (GHz): 3.19908, 2.25416, 1.67138
Dipole moment mu (Debye): 1.8755
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 860.307
Zero-point vibrational energy (Hartree): 0.165242
Internal energy at 0 K (Hartree): -327.839553
Internal energy at 298.15 K (Hartree): -327.832135
Enthalpy at 298.15 K (Hartree): -327.83119
Free energy at 298.15 K (Hartree): -327.870617
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1772.891765065
Atomization energy at 298.15 K (kcal/mol): -1785.123798002
Atomization enthalpy at 298.15 K (kcal/mol): -1795.79270602
Atomization free energy at 298.15 K (kcal/mol): -1645.519360736