Molecule SMILES: OCC12CC1(O)CC2O
Rotational constants A, B, C (GHz): 2.27625, 1.45933, 1.1111
Dipole moment mu (Debye): 2.7616
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1146.5899
Zero-point vibrational energy (Hartree): 0.15795
Internal energy at 0 K (Hartree): -460.117118
Internal energy at 298.15 K (Hartree): -460.107921
Enthalpy at 298.15 K (Hartree): -460.106977
Free energy at 298.15 K (Hartree): -460.151
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -1782.1374826711
Atomization energy at 298.15 K (kcal/mol): -1793.252549588
Atomization enthalpy at 298.15 K (kcal/mol): -1803.921457606
Atomization free energy at 298.15 K (kcal/mol): -1653.631797088