Molecule SMILES: CC1OCC1(C)OC=O
Rotational constants A, B, C (GHz): 3.07603, 1.01733, 0.96247
Dipole moment mu (Debye): 3.0903
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1309.3907
Zero-point vibrational energy (Hartree): 0.156245
Internal energy at 0 K (Hartree): -460.170532
Internal energy at 298.15 K (Hartree): -460.160953
Enthalpy at 298.15 K (Hartree): -460.160009
Free energy at 298.15 K (Hartree): -460.205121
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -1815.6552483971
Atomization energy at 298.15 K (kcal/mol): -1826.5306068761
Atomization enthalpy at 298.15 K (kcal/mol): -1837.1995148941
Atomization free energy at 298.15 K (kcal/mol): -1687.593211677