Molecule SMILES: OCC1(CO)C2CC1O2
Rotational constants A, B, C (GHz): 2.72359, 1.39376, 1.09442
Dipole moment mu (Debye): 1.9686
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1133.4492
Zero-point vibrational energy (Hartree): 0.158779
Internal energy at 0 K (Hartree): -460.067638
Internal energy at 298.15 K (Hartree): -460.05908
Enthalpy at 298.15 K (Hartree): -460.058135
Free energy at 298.15 K (Hartree): -460.101084
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1751.0883373511
Atomization energy at 298.15 K (kcal/mol): -1762.604382519
Atomization enthalpy at 298.15 K (kcal/mol): -1773.272663028
Atomization free energy at 298.15 K (kcal/mol): -1622.3090578441