Molecule SMILES: CC1OC(C)(CO)C1=O
Rotational constants A, B, C (GHz): 2.22394, 1.36365, 1.12655
Dipole moment mu (Debye): 1.624
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1188.8397
Zero-point vibrational energy (Hartree): 0.156118
Internal energy at 0 K (Hartree): -460.167307
Internal energy at 298.15 K (Hartree): -460.157445
Enthalpy at 298.15 K (Hartree): -460.1565
Free energy at 298.15 K (Hartree): -460.202104
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -1813.6315318721
Atomization energy at 298.15 K (kcal/mol): -1824.3293053041
Atomization enthalpy at 298.15 K (kcal/mol): -1834.997585813
Atomization free energy at 298.15 K (kcal/mol): -1685.700017024