Molecule SMILES: OCCC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.44158, 0.91269, 0.79236
Dipole moment mu (Debye): 2.3886
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1447.7014
Zero-point vibrational energy (Hartree): 0.157092
Internal energy at 0 K (Hartree): -460.103891
Internal energy at 298.15 K (Hartree): -460.094368
Enthalpy at 298.15 K (Hartree): -460.093424
Free energy at 298.15 K (Hartree): -460.139322
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -1773.8374211281
Atomization energy at 298.15 K (kcal/mol): -1784.747920111
Atomization enthalpy at 298.15 K (kcal/mol): -1795.416828129
Atomization free energy at 298.15 K (kcal/mol): -1646.3037469861