Molecule SMILES: COC1CCCC1O
Rotational constants A, B, C (GHz): 3.37207, 1.58305, 1.27804
Dipole moment mu (Debye): 1.7802
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1033.6358
Zero-point vibrational energy (Hartree): 0.177023
Internal energy at 0 K (Hartree): -386.137767
Internal energy at 298.15 K (Hartree): -386.128945
Enthalpy at 298.15 K (Hartree): -386.128
Free energy at 298.15 K (Hartree): -386.171575
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1835.2761998091
Atomization energy at 298.15 K (kcal/mol): -1847.515135345
Atomization enthalpy at 298.15 K (kcal/mol): -1858.777039368
Atomization free energy at 298.15 K (kcal/mol): -1702.736258865