Molecule SMILES: COC1CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.42584, 1.15927, 1.04805
Dipole moment mu (Debye): 1.4926
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1230.9141
Zero-point vibrational energy (Hartree): 0.183059
Internal energy at 0 K (Hartree): -424.207215
Internal energy at 298.15 K (Hartree): -424.198705
Enthalpy at 298.15 K (Hartree): -424.197761
Free energy at 298.15 K (Hartree): -424.240018
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1975.0073938931
Atomization energy at 298.15 K (kcal/mol): -1988.3312924901
Atomization enthalpy at 298.15 K (kcal/mol): -2000.186192518
Atomization free energy at 298.15 K (kcal/mol): -1832.709687999