Molecule SMILES: CC(=O)CC1CO1
Rotational constants A, B, C (GHz): 6.4653, 1.46215, 1.35247
Dipole moment mu (Debye): 3.3679
Isotropic polarizability alpha (Bohr^3): 57.74
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 910.2191
Zero-point vibrational energy (Hartree): 0.122566
Internal energy at 0 K (Hartree): -345.651109
Internal energy at 298.15 K (Hartree): -345.643369
Enthalpy at 298.15 K (Hartree): -345.642425
Free energy at 298.15 K (Hartree): -345.6841
Heat capacity at 298.15 K (cal/mol K): 26.453
Atomization energy at 0 K (kcal/mol): -1434.4272156631
Atomization energy at 298.15 K (kcal/mol): -1442.901724708
Atomization enthalpy at 298.15 K (kcal/mol): -1451.199903724
Atomization free energy at 298.15 K (kcal/mol): -1337.243641815