Molecule SMILES: CC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.77074, 2.61256, 1.80933
Dipole moment mu (Debye): 1.7933
Isotropic polarizability alpha (Bohr^3): 57.34
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 726.1598
Zero-point vibrational energy (Hartree): 0.122083
Internal energy at 0 K (Hartree): -345.658421
Internal energy at 298.15 K (Hartree): -345.650583
Enthalpy at 298.15 K (Hartree): -345.649638
Free energy at 298.15 K (Hartree): -345.690561
Heat capacity at 298.15 K (cal/mol K): 27.503
Atomization energy at 0 K (kcal/mol): -1439.015561471
Atomization energy at 298.15 K (kcal/mol): -1447.428574634
Atomization enthalpy at 298.15 K (kcal/mol): -1455.726126141
Atomization free energy at 298.15 K (kcal/mol): -1341.297977464