Molecule SMILES: CC1(OC2COC12)C=O
Rotational constants A, B, C (GHz): 3.11388, 1.32611, 1.28985
Dipole moment mu (Debye): 1.8847
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1049.955
Zero-point vibrational energy (Hartree): 0.133695
Internal energy at 0 K (Hartree): -458.92605
Internal energy at 298.15 K (Hartree): -458.917694
Enthalpy at 298.15 K (Hartree): -458.91675
Free energy at 298.15 K (Hartree): -458.959489
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1662.5832129731
Atomization energy at 298.15 K (kcal/mol): -1672.448909471
Atomization enthalpy at 298.15 K (kcal/mol): -1681.931825479
Atomization free energy at 298.15 K (kcal/mol): -1547.170502675