Molecule SMILES: CCC1C(C)N1CCO
Rotational constants A, B, C (GHz): 3.1414, 0.89561, 0.79594
Dipole moment mu (Debye): 1.9562
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1566.8729
Zero-point vibrational energy (Hartree): 0.216029
Internal energy at 0 K (Hartree): -405.517821
Internal energy at 298.15 K (Hartree): -405.506979
Enthalpy at 298.15 K (Hartree): -405.506034
Free energy at 298.15 K (Hartree): -405.554225
Heat capacity at 298.15 K (cal/mol K): 39.573
Atomization energy at 0 K (kcal/mol): -2157.3018959381
Atomization energy at 298.15 K (kcal/mol): -2171.8281017791
Atomization enthalpy at 298.15 K (kcal/mol): -2185.461362313
Atomization free energy at 298.15 K (kcal/mol): -1997.155324048