Molecule SMILES: COC12CC(C)C1C2O
Rotational constants A, B, C (GHz): 2.86821, 1.22823, 1.05427
Dipole moment mu (Debye): 1.7797
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1248.0508
Zero-point vibrational energy (Hartree): 0.180654
Internal energy at 0 K (Hartree): -424.180583
Internal energy at 298.15 K (Hartree): -424.170891
Enthalpy at 298.15 K (Hartree): -424.169947
Free energy at 298.15 K (Hartree): -424.21479
Heat capacity at 298.15 K (cal/mol K): 36.239
Atomization energy at 0 K (kcal/mol): -1958.2955742051
Atomization energy at 298.15 K (kcal/mol): -1970.8777571641
Atomization enthalpy at 298.15 K (kcal/mol): -1982.732657192
Atomization free energy at 298.15 K (kcal/mol): -1816.8788909471