Molecule SMILES: CC1OC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.53219, 1.78597, 1.30273
Dipole moment mu (Debye): 2.3336
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1023.5023
Zero-point vibrational energy (Hartree): 0.160084
Internal energy at 0 K (Hartree): -423.036401
Internal energy at 298.15 K (Hartree): -423.02856
Enthalpy at 298.15 K (Hartree): -423.027616
Free energy at 298.15 K (Hartree): -423.068866
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1868.1626914811
Atomization energy at 298.15 K (kcal/mol): -1880.1292881111
Atomization enthalpy at 298.15 K (kcal/mol): -1890.798196129
Atomization free energy at 298.15 K (kcal/mol): -1739.023849317