Molecule SMILES: CC12CC3CC1N2C3
Rotational constants A, B, C (GHz): 3.73252, 2.13813, 2.09024
Dipole moment mu (Debye): 1.5891
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 784.5965
Zero-point vibrational energy (Hartree): 0.168927
Internal energy at 0 K (Hartree): -327.935598
Internal energy at 298.15 K (Hartree): -327.92924
Enthalpy at 298.15 K (Hartree): -327.928296
Free energy at 298.15 K (Hartree): -327.965552
Heat capacity at 298.15 K (cal/mol K): 26.645
Atomization energy at 0 K (kcal/mol): -1833.1608669701
Atomization energy at 298.15 K (kcal/mol): -1846.0580594471
Atomization enthalpy at 298.15 K (kcal/mol): -1856.727594974
Atomization free energy at 298.15 K (kcal/mol): -1705.0919276511