Molecule SMILES: OCC1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.84387, 1.8601, 1.2831
Dipole moment mu (Debye): 4.3156
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 943.9613
Zero-point vibrational energy (Hartree): 0.129025
Internal energy at 0 K (Hartree): -420.87109
Internal energy at 298.15 K (Hartree): -420.8629
Enthalpy at 298.15 K (Hartree): -420.861956
Free energy at 298.15 K (Hartree): -420.904006
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1531.943369281
Atomization energy at 298.15 K (kcal/mol): -1541.0240520201
Atomization enthalpy at 298.15 K (kcal/mol): -1549.9145995321
Atomization free energy at 298.15 K (kcal/mol): -1425.329590181