Molecule SMILES: C1CN1C1CC2CCC12
Rotational constants A, B, C (GHz): 3.42931, 1.22046, 1.1222
Dipole moment mu (Debye): 0.982
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1197.6169
Zero-point vibrational energy (Hartree): 0.195963
Internal energy at 0 K (Hartree): -367.147098
Internal energy at 298.15 K (Hartree): -367.139005
Enthalpy at 298.15 K (Hartree): -367.138061
Free energy at 298.15 K (Hartree): -367.180125
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -2061.688349608
Atomization energy at 298.15 K (kcal/mol): -2076.1630997111
Atomization enthalpy at 298.15 K (kcal/mol): -2088.610995744
Atomization free energy at 298.15 K (kcal/mol): -1913.049665269