Molecule SMILES: CC1(OC1(C)C=O)C=O
Rotational constants A, B, C (GHz): 2.15566, 1.55869, 1.06467
Dipole moment mu (Debye): 3.8997
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1149.6838
Zero-point vibrational energy (Hartree): 0.130361
Internal energy at 0 K (Hartree): -458.963216
Internal energy at 298.15 K (Hartree): -458.953137
Enthalpy at 298.15 K (Hartree): -458.952193
Free energy at 298.15 K (Hartree): -458.998829
Heat capacity at 298.15 K (cal/mol K): 34.736
Atomization energy at 0 K (kcal/mol): -1685.9052124671
Atomization energy at 298.15 K (kcal/mol): -1694.6897109581
Atomization enthalpy at 298.15 K (kcal/mol): -1704.1726269661
Atomization free energy at 298.15 K (kcal/mol): -1571.8567067351