Molecule SMILES: COC1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.45777, 1.76202, 1.41232
Dipole moment mu (Debye): 2.4117
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1019.5497
Zero-point vibrational energy (Hartree): 0.174024
Internal energy at 0 K (Hartree): -386.113662
Internal energy at 298.15 K (Hartree): -386.103919
Enthalpy at 298.15 K (Hartree): -386.102975
Free energy at 298.15 K (Hartree): -386.147478
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -1820.150095364
Atomization energy at 298.15 K (kcal/mol): -1831.8110951111
Atomization enthalpy at 298.15 K (kcal/mol): -1843.073626643
Atomization free energy at 298.15 K (kcal/mol): -1687.615174492