Molecule SMILES: OCC12CC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.8444, 1.66758, 1.29
Dipole moment mu (Debye): 3.8797
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 993.0264
Zero-point vibrational energy (Hartree): 0.136527
Internal energy at 0 K (Hartree): -421.791267
Internal energy at 298.15 K (Hartree): -421.783745
Enthalpy at 298.15 K (Hartree): -421.7828
Free energy at 298.15 K (Hartree): -421.823302
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1714.6815201891
Atomization energy at 298.15 K (kcal/mol): -1725.0711867021
Atomization enthalpy at 298.15 K (kcal/mol): -1734.553475201
Atomization free energy at 298.15 K (kcal/mol): -1598.6438109271