Molecule SMILES: COC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.93514, 1.55821, 1.22342
Dipole moment mu (Debye): 2.8304
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 995.4059
Zero-point vibrational energy (Hartree): 0.127973
Internal energy at 0 K (Hartree): -420.887579
Internal energy at 298.15 K (Hartree): -420.878917
Enthalpy at 298.15 K (Hartree): -420.877972
Free energy at 298.15 K (Hartree): -420.921303
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1542.2903651821
Atomization energy at 298.15 K (kcal/mol): -1551.074863673
Atomization enthalpy at 298.15 K (kcal/mol): -1559.964783676
Atomization free energy at 298.15 K (kcal/mol): -1436.183613354