Molecule SMILES: OCC(CC1CO1)C=O
Rotational constants A, B, C (GHz): 2.69891, 0.8941, 0.74597
Dipole moment mu (Debye): 3.8798
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1525.7162
Zero-point vibrational energy (Hartree): 0.156304
Internal energy at 0 K (Hartree): -460.137291
Internal energy at 298.15 K (Hartree): -460.12725
Enthalpy at 298.15 K (Hartree): -460.126306
Free energy at 298.15 K (Hartree): -460.173575
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1794.7962217281
Atomization energy at 298.15 K (kcal/mol): -1805.381671049
Atomization enthalpy at 298.15 K (kcal/mol): -1816.050579067
Atomization free energy at 298.15 K (kcal/mol): -1667.7978127631