Molecule SMILES: COC1CCC11CC1O
Rotational constants A, B, C (GHz): 2.14517, 1.45835, 1.03282
Dipole moment mu (Debye): 2.1239
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1243.2745
Zero-point vibrational energy (Hartree): 0.181013
Internal energy at 0 K (Hartree): -424.182013
Internal energy at 298.15 K (Hartree): -424.172463
Enthalpy at 298.15 K (Hartree): -424.171519
Free energy at 298.15 K (Hartree): -424.216556
Heat capacity at 298.15 K (cal/mol K): 35.546
Atomization energy at 0 K (kcal/mol): -1959.1929120751
Atomization energy at 298.15 K (kcal/mol): -1971.8642013121
Atomization enthalpy at 298.15 K (kcal/mol): -1983.71910134
Atomization free energy at 298.15 K (kcal/mol): -1817.9870718411