Molecule SMILES: CCC12C(O)C1CC2O
Rotational constants A, B, C (GHz): 2.13171, 1.41892, 1.31865
Dipole moment mu (Debye): 2.7785
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1149.2122
Zero-point vibrational energy (Hartree): 0.182235
Internal energy at 0 K (Hartree): -424.199944
Internal energy at 298.15 K (Hartree): -424.190709
Enthalpy at 298.15 K (Hartree): -424.189765
Free energy at 298.15 K (Hartree): -424.233563
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1970.4447759541
Atomization energy at 298.15 K (kcal/mol): -1983.3137305261
Atomization enthalpy at 298.15 K (kcal/mol): -1995.1686305541
Atomization free energy at 298.15 K (kcal/mol): -1828.659117404