Molecule SMILES: OCC1CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.23436, 1.24332, 1.19517
Dipole moment mu (Debye): 1.9762
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1172.374
Zero-point vibrational energy (Hartree): 0.158101
Internal energy at 0 K (Hartree): -460.150413
Internal energy at 298.15 K (Hartree): -460.141091
Enthalpy at 298.15 K (Hartree): -460.140147
Free energy at 298.15 K (Hartree): -460.184915
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1803.0303948261
Atomization energy at 298.15 K (kcal/mol): -1814.0670231181
Atomization enthalpy at 298.15 K (kcal/mol): -1824.7359311361
Atomization free energy at 298.15 K (kcal/mol): -1674.913764823