Molecule SMILES: COC(=O)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.60001, 1.25871, 1.0013
Dipole moment mu (Debye): 2.9141
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1264.0314
Zero-point vibrational energy (Hartree): 0.155769
Internal energy at 0 K (Hartree): -460.183266
Internal energy at 298.15 K (Hartree): -460.173124
Enthalpy at 298.15 K (Hartree): -460.17218
Free energy at 298.15 K (Hartree): -460.218606
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -1823.6459480031
Atomization energy at 298.15 K (kcal/mol): -1834.168018915
Atomization enthalpy at 298.15 K (kcal/mol): -1844.8369269331
Atomization free energy at 298.15 K (kcal/mol): -1696.0551705421