Molecule SMILES: CC1COCC1C=O
Rotational constants A, B, C (GHz): 2.79211, 1.91472, 1.33931
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 951.09
Zero-point vibrational energy (Hartree): 0.153427
Internal energy at 0 K (Hartree): -384.953142
Internal energy at 298.15 K (Hartree): -384.944847
Enthalpy at 298.15 K (Hartree): -384.943903
Free energy at 298.15 K (Hartree): -384.986847
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1719.7649705981
Atomization energy at 298.15 K (kcal/mol): -1730.557497889
Atomization enthalpy at 298.15 K (kcal/mol): -1740.634037411
Atomization free energy at 298.15 K (kcal/mol): -1600.531357999