Molecule SMILES: COC1CCC1C(C)O
Rotational constants A, B, C (GHz): 2.57085, 1.20169, 0.98313
Dipole moment mu (Debye): 2.3791
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1337.271
Zero-point vibrational energy (Hartree): 0.204953
Internal energy at 0 K (Hartree): -425.410452
Internal energy at 298.15 K (Hartree): -425.400446
Enthalpy at 298.15 K (Hartree): -425.399501
Free energy at 298.15 K (Hartree): -425.445219
Heat capacity at 298.15 K (cal/mol K): 37.428
Atomization energy at 0 K (kcal/mol): -2102.1978206121
Atomization energy at 298.15 K (kcal/mol): -2116.3600712331
Atomization enthalpy at 298.15 K (kcal/mol): -2129.400335762
Atomization free energy at 298.15 K (kcal/mol): -1947.761580622