Molecule SMILES: CN1CC1C1CC1CO
Rotational constants A, B, C (GHz): 2.18302, 1.29738, 1.02927
Dipole moment mu (Debye): 2.4604
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1282.3121
Zero-point vibrational energy (Hartree): 0.193875
Internal energy at 0 K (Hartree): -404.289118
Internal energy at 298.15 K (Hartree): -404.279521
Enthalpy at 298.15 K (Hartree): -404.278576
Free energy at 298.15 K (Hartree): -404.323735
Heat capacity at 298.15 K (cal/mol K): 36.234
Atomization energy at 0 K (kcal/mol): -2014.131325025
Atomization energy at 298.15 K (kcal/mol): -2027.6616740831
Atomization enthalpy at 298.15 K (kcal/mol): -2040.108942607
Atomization free energy at 298.15 K (kcal/mol): -1866.234356324