Molecule SMILES: COC1OCCC1=O
Rotational constants A, B, C (GHz): 3.10444, 1.90838, 1.3469
Dipole moment mu (Debye): 2.4365
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 926.6677
Zero-point vibrational energy (Hartree): 0.129819
Internal energy at 0 K (Hartree): -420.888059
Internal energy at 298.15 K (Hartree): -420.880162
Enthalpy at 298.15 K (Hartree): -420.879218
Free energy at 298.15 K (Hartree): -420.920946
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1542.5915695021
Atomization energy at 298.15 K (kcal/mol): -1551.856112378
Atomization enthalpy at 298.15 K (kcal/mol): -1560.74665989
Atomization free energy at 298.15 K (kcal/mol): -1435.959592641