Molecule SMILES: OCC1OC(=O)CC1O
Rotational constants A, B, C (GHz): 2.3994, 1.36094, 0.98248
Dipole moment mu (Debye): 4.3041
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1190.3123
Zero-point vibrational energy (Hartree): 0.13553
Internal energy at 0 K (Hartree): -496.136757
Internal energy at 298.15 K (Hartree): -496.128067
Enthalpy at 298.15 K (Hartree): -496.127123
Free energy at 298.15 K (Hartree): -496.170462
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1658.1278990731
Atomization energy at 298.15 K (kcal/mol): -1667.783380056
Atomization enthalpy at 298.15 K (kcal/mol): -1677.266296064
Atomization free energy at 298.15 K (kcal/mol): -1542.626082497