Molecule SMILES: CC12CC3C4CC1N2C34
Rotational constants A, B, C (GHz): 3.1428, 1.83646, 1.59242
Dipole moment mu (Debye): 1.5642
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 934.6939
Zero-point vibrational energy (Hartree): 0.174238
Internal energy at 0 K (Hartree): -366.011475
Internal energy at 298.15 K (Hartree): -366.004641
Enthalpy at 298.15 K (Hartree): -366.003697
Free energy at 298.15 K (Hartree): -366.04215
Heat capacity at 298.15 K (cal/mol K): 29.054
Atomization energy at 0 K (kcal/mol): -1976.9263164151
Atomization energy at 298.15 K (kcal/mol): -1990.4139948611
Atomization enthalpy at 298.15 K (kcal/mol): -2001.675898884
Atomization free energy at 298.15 K (kcal/mol): -1840.1826926801