Molecule SMILES: OCC12CCC(O1)C2=O
Rotational constants A, B, C (GHz): 2.58346, 1.58325, 1.30279
Dipole moment mu (Debye): 3.5654
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1023.1318
Zero-point vibrational energy (Hartree): 0.135929
Internal energy at 0 K (Hartree): -458.948525
Internal energy at 298.15 K (Hartree): -458.94056
Enthalpy at 298.15 K (Hartree): -458.939616
Free energy at 298.15 K (Hartree): -458.981046
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1676.6864777481
Atomization energy at 298.15 K (kcal/mol): -1686.797530265
Atomization enthalpy at 298.15 K (kcal/mol): -1696.280446273
Atomization free energy at 298.15 K (kcal/mol): -1560.6977141881