Molecule SMILES: OCC1(CO)CC1O
Rotational constants A, B, C (GHz): 2.95089, 1.57996, 1.24447
Dipole moment mu (Debye): 3.3604
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1011.4445
Zero-point vibrational energy (Hartree): 0.152419
Internal energy at 0 K (Hartree): -422.043078
Internal energy at 298.15 K (Hartree): -422.034108
Enthalpy at 298.15 K (Hartree): -422.033163
Free energy at 298.15 K (Hartree): -422.076302
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1639.524767259
Atomization energy at 298.15 K (kcal/mol): -1649.8930984661
Atomization enthalpy at 298.15 K (kcal/mol): -1659.969010479
Atomization free energy at 298.15 K (kcal/mol): -1519.733299159