Molecule SMILES: CC12C3CC(OC13)C2=O
Rotational constants A, B, C (GHz): 2.46653, 2.02883, 1.54269
Dipole moment mu (Debye): 2.9546
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 917.351
Zero-point vibrational energy (Hartree): 0.137226
Internal energy at 0 K (Hartree): -421.840218
Internal energy at 298.15 K (Hartree): -421.833018
Enthalpy at 298.15 K (Hartree): -421.832073
Free energy at 298.15 K (Hartree): -421.871724
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1745.3987132481
Atomization energy at 298.15 K (kcal/mol): -1755.990437659
Atomization enthalpy at 298.15 K (kcal/mol): -1765.472726158
Atomization free energy at 298.15 K (kcal/mol): -1629.029051725