Molecule SMILES: COC(C)(CCO)C=O
Rotational constants A, B, C (GHz): 1.93238, 1.31638, 1.10481
Dipole moment mu (Debye): 3.0208
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1263.5405
Zero-point vibrational energy (Hartree): 0.17826
Internal energy at 0 K (Hartree): -461.355714
Internal energy at 298.15 K (Hartree): -461.344731
Enthalpy at 298.15 K (Hartree): -461.343787
Free energy at 298.15 K (Hartree): -461.391881
Heat capacity at 298.15 K (cal/mol K): 39.009
Atomization energy at 0 K (kcal/mol): -1931.5160001211
Atomization energy at 298.15 K (kcal/mol): -1943.2874414521
Atomization enthalpy at 298.15 K (kcal/mol): -1955.1423414801
Atomization free energy at 298.15 K (kcal/mol): -1791.0732108311