Molecule SMILES: CC1CCC(CO)=C1
Rotational constants A, B, C (GHz): 3.7966, 1.29874, 1.02044
Dipole moment mu (Debye): 1.5067
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1189.4864
Zero-point vibrational energy (Hartree): 0.177019
Internal energy at 0 K (Hartree): -349.019576
Internal energy at 298.15 K (Hartree): -349.010845
Enthalpy at 298.15 K (Hartree): -349.009901
Free energy at 298.15 K (Hartree): -349.052911
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1897.786136353
Atomization energy at 298.15 K (kcal/mol): -1910.0828027171
Atomization enthalpy at 298.15 K (kcal/mol): -1921.345334249
Atomization free energy at 298.15 K (kcal/mol): -1765.2054073241