Molecule SMILES: C1CC23C1CN1C2CC31
Rotational constants A, B, C (GHz): 3.05878, 1.93561, 1.45639
Dipole moment mu (Debye): 1.5666
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 948.3196
Zero-point vibrational energy (Hartree): 0.17411
Internal energy at 0 K (Hartree): -365.916929
Internal energy at 298.15 K (Hartree): -365.910437
Enthalpy at 298.15 K (Hartree): -365.909493
Free energy at 298.15 K (Hartree): -365.947324
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1917.597850501
Atomization energy at 298.15 K (kcal/mol): -1931.3001370251
Atomization enthalpy at 298.15 K (kcal/mol): -1942.562041048
Atomization free energy at 298.15 K (kcal/mol): -1780.678524246