Molecule SMILES: COC1CC1(O)CO
Rotational constants A, B, C (GHz): 4.1235, 1.24223, 1.17041
Dipole moment mu (Debye): 2.4021
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1087.756
Zero-point vibrational energy (Hartree): 0.151338
Internal energy at 0 K (Hartree): -422.036365
Internal energy at 298.15 K (Hartree): -422.02724
Enthalpy at 298.15 K (Hartree): -422.026296
Free energy at 298.15 K (Hartree): -422.070107
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1635.3122993421
Atomization energy at 298.15 K (kcal/mol): -1645.5833666541
Atomization enthalpy at 298.15 K (kcal/mol): -1655.659906176
Atomization free energy at 298.15 K (kcal/mol): -1515.8458809041