Molecule SMILES: OCCCC1CO1
Rotational constants A, B, C (GHz): 9.78597, 0.98531, 0.94741
Dipole moment mu (Debye): 2.7663
Isotropic polarizability alpha (Bohr^3): 61.17
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1200.1671
Zero-point vibrational energy (Hartree): 0.147127
Internal energy at 0 K (Hartree): -346.824942
Internal energy at 298.15 K (Hartree): -346.816785
Enthalpy at 298.15 K (Hartree): -346.815841
Free energy at 298.15 K (Hartree): -346.858128
Heat capacity at 298.15 K (cal/mol K): 28.091
Atomization energy at 0 K (kcal/mol): -1543.1663677461
Atomization energy at 298.15 K (kcal/mol): -1553.156311026
Atomization enthalpy at 298.15 K (kcal/mol): -1562.640482052
Atomization free energy at 298.15 K (kcal/mol): -1432.734196381