Molecule SMILES: CC12C3C4CC1N2CC34
Rotational constants A, B, C (GHz): 2.7265, 1.85752, 1.79518
Dipole moment mu (Debye): 1.5402
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 920.3827
Zero-point vibrational energy (Hartree): 0.174383
Internal energy at 0 K (Hartree): -366.01001
Internal energy at 298.15 K (Hartree): -366.003179
Enthalpy at 298.15 K (Hartree): -366.002235
Free energy at 298.15 K (Hartree): -366.040692
Heat capacity at 298.15 K (cal/mol K): 29.017
Atomization energy at 0 K (kcal/mol): -1976.0070157301
Atomization energy at 298.15 K (kcal/mol): -1989.4965767031
Atomization enthalpy at 298.15 K (kcal/mol): -2000.758480726
Atomization free energy at 298.15 K (kcal/mol): -1839.2677845581