Molecule SMILES: COC1CC(C)C1CO
Rotational constants A, B, C (GHz): 2.0536, 1.3333, 0.90057
Dipole moment mu (Debye): 2.977
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1383.1368
Zero-point vibrational energy (Hartree): 0.205048
Internal energy at 0 K (Hartree): -425.40631
Internal energy at 298.15 K (Hartree): -425.396189
Enthalpy at 298.15 K (Hartree): -425.395245
Free energy at 298.15 K (Hartree): -425.441298
Heat capacity at 298.15 K (cal/mol K): 37.616
Atomization energy at 0 K (kcal/mol): -2099.5986783341
Atomization energy at 298.15 K (kcal/mol): -2113.68876542
Atomization enthalpy at 298.15 K (kcal/mol): -2126.729657458
Atomization free energy at 298.15 K (kcal/mol): -1945.301117833