Molecule SMILES: CC12CC3C1N2C3(C)C
Rotational constants A, B, C (GHz): 3.02728, 1.41186, 1.35883
Dipole moment mu (Debye): 1.4164
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1109.7556
Zero-point vibrational energy (Hartree): 0.19324
Internal energy at 0 K (Hartree): -367.164145
Internal energy at 298.15 K (Hartree): -367.155308
Enthalpy at 298.15 K (Hartree): -367.154363
Free energy at 298.15 K (Hartree): -367.196728
Heat capacity at 298.15 K (cal/mol K): 35.344
Atomization energy at 0 K (kcal/mol): -2072.3854955311
Atomization energy at 298.15 K (kcal/mol): -2086.3933789381
Atomization enthalpy at 298.15 K (kcal/mol): -2098.840647462
Atomization free energy at 298.15 K (kcal/mol): -1923.4681971961