Molecule SMILES: CCC12OC1C(O)C2C
Rotational constants A, B, C (GHz): 2.90841, 1.2618, 1.05164
Dipole moment mu (Debye): 2.1479
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1231.7214
Zero-point vibrational energy (Hartree): 0.180852
Internal energy at 0 K (Hartree): -424.199478
Internal energy at 298.15 K (Hartree): -424.189928
Enthalpy at 298.15 K (Hartree): -424.188984
Free energy at 298.15 K (Hartree): -424.233787
Heat capacity at 298.15 K (cal/mol K): 35.91
Atomization energy at 0 K (kcal/mol): -1970.1523567601
Atomization energy at 298.15 K (kcal/mol): -1982.823645997
Atomization enthalpy at 298.15 K (kcal/mol): -1994.678546025
Atomization free energy at 298.15 K (kcal/mol): -1828.79967942