Molecule SMILES: CC1(CO)OC1CO
Rotational constants A, B, C (GHz): 4.6654, 1.10608, 1.01646
Dipole moment mu (Debye): 0.8253
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1176.9977
Zero-point vibrational energy (Hartree): 0.151584
Internal energy at 0 K (Hartree): -422.049242
Internal energy at 298.15 K (Hartree): -422.040027
Enthalpy at 298.15 K (Hartree): -422.039083
Free energy at 298.15 K (Hartree): -422.083388
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1643.3927327351
Atomization energy at 298.15 K (kcal/mol): -1653.607324237
Atomization enthalpy at 298.15 K (kcal/mol): -1663.683863759
Atomization free energy at 298.15 K (kcal/mol): -1524.179827933