Molecule SMILES: OCCC1(O)CCC1O
Rotational constants A, B, C (GHz): 2.41263, 1.01152, 0.94754
Dipole moment mu (Debye): 0.9388
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1379.4748
Zero-point vibrational energy (Hartree): 0.180328
Internal energy at 0 K (Hartree): -461.340462
Internal energy at 298.15 K (Hartree): -461.3302
Enthalpy at 298.15 K (Hartree): -461.329256
Free energy at 298.15 K (Hartree): -461.375626
Heat capacity at 298.15 K (cal/mol K): 38.018
Atomization energy at 0 K (kcal/mol): -1921.9452328531
Atomization energy at 298.15 K (kcal/mol): -1934.169108173
Atomization enthalpy at 298.15 K (kcal/mol): -1946.024008201
Atomization free energy at 298.15 K (kcal/mol): -1780.8730520361