Molecule SMILES: OCC12CC1C(O)C2O
Rotational constants A, B, C (GHz): 2.97857, 1.2397, 1.04522
Dipole moment mu (Debye): 0.5127
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1181.3698
Zero-point vibrational energy (Hartree): 0.158431
Internal energy at 0 K (Hartree): -460.120693
Internal energy at 298.15 K (Hartree): -460.111468
Enthalpy at 298.15 K (Hartree): -460.110524
Free energy at 298.15 K (Hartree): -460.154778
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -1784.3808273461
Atomization energy at 298.15 K (kcal/mol): -1795.4783240111
Atomization enthalpy at 298.15 K (kcal/mol): -1806.147232029
Atomization free energy at 298.15 K (kcal/mol): -1656.0025260901