Molecule SMILES: OCCCC1OC1C=O
Rotational constants A, B, C (GHz): 4.37308, 0.58227, 0.54213
Dipole moment mu (Debye): 1.4697
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1974.8444
Zero-point vibrational energy (Hartree): 0.156249
Internal energy at 0 K (Hartree): -460.141011
Internal energy at 298.15 K (Hartree): -460.130933
Enthalpy at 298.15 K (Hartree): -460.129989
Free energy at 298.15 K (Hartree): -460.177776
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1797.1305552081
Atomization energy at 298.15 K (kcal/mol): -1807.692786696
Atomization enthalpy at 298.15 K (kcal/mol): -1818.361694714
Atomization free energy at 298.15 K (kcal/mol): -1670.4339780721