Molecule SMILES: CN1CC1C1CCC1O
Rotational constants A, B, C (GHz): 2.81841, 1.15026, 0.92282
Dipole moment mu (Debye): 0.8742
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1341.563
Zero-point vibrational energy (Hartree): 0.193744
Internal energy at 0 K (Hartree): -404.297235
Internal energy at 298.15 K (Hartree): -404.287757
Enthalpy at 298.15 K (Hartree): -404.286812
Free energy at 298.15 K (Hartree): -404.331875
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -2019.224815578
Atomization energy at 298.15 K (kcal/mol): -2032.8298382071
Atomization enthalpy at 298.15 K (kcal/mol): -2045.277106731
Atomization free energy at 298.15 K (kcal/mol): -1871.3422795841