Molecule SMILES: CN1CC1(C)CCCO
Rotational constants A, B, C (GHz): 3.06931, 0.71627, 0.69521
Dipole moment mu (Debye): 1.3231
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1785.4234
Zero-point vibrational energy (Hartree): 0.215033
Internal energy at 0 K (Hartree): -405.517243
Internal energy at 298.15 K (Hartree): -405.506114
Enthalpy at 298.15 K (Hartree): -405.505169
Free energy at 298.15 K (Hartree): -405.553981
Heat capacity at 298.15 K (cal/mol K): 40.278
Atomization energy at 0 K (kcal/mol): -2156.939195736
Atomization energy at 298.15 K (kcal/mol): -2171.2853064941
Atomization enthalpy at 298.15 K (kcal/mol): -2184.918567028
Atomization free energy at 298.15 K (kcal/mol): -1997.0022118521