Molecule SMILES: CCCC12CC1N1CC21
Rotational constants A, B, C (GHz): 3.93726, 0.92506, 0.86171
Dipole moment mu (Debye): 1.6964
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1461.8999
Zero-point vibrational energy (Hartree): 0.193892
Internal energy at 0 K (Hartree): -367.12992
Internal energy at 298.15 K (Hartree): -367.121051
Enthalpy at 298.15 K (Hartree): -367.120106
Free energy at 298.15 K (Hartree): -367.163818
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -2050.9090000061
Atomization energy at 298.15 K (kcal/mol): -2064.8968031251
Atomization enthalpy at 298.15 K (kcal/mol): -2077.344071649
Atomization free energy at 298.15 K (kcal/mol): -1902.8168760061