Molecule SMILES: COC1CCCC1C
Rotational constants A, B, C (GHz): 2.51443, 1.92144, 1.29601
Dipole moment mu (Debye): 1.0149
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1055.9449
Zero-point vibrational energy (Hartree): 0.200734
Internal energy at 0 K (Hartree): -350.21765
Internal energy at 298.15 K (Hartree): -350.208618
Enthalpy at 298.15 K (Hartree): -350.207674
Free energy at 298.15 K (Hartree): -350.251748
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -2021.736734105
Atomization energy at 298.15 K (kcal/mol): -2035.621625748
Atomization enthalpy at 298.15 K (kcal/mol): -2048.07014929
Atomization free energy at 298.15 K (kcal/mol): -1876.263832671