Molecule SMILES: CC1C=CCC1CC=O
Rotational constants A, B, C (GHz): 3.00966, 1.02461, 0.84351
Dipole moment mu (Debye): 2.7167
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1400.7419
Zero-point vibrational energy (Hartree): 0.181865
Internal energy at 0 K (Hartree): -387.115061
Internal energy at 298.15 K (Hartree): -387.105797
Enthalpy at 298.15 K (Hartree): -387.104853
Free energy at 298.15 K (Hartree): -387.149904
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -2053.8557822701
Atomization energy at 298.15 K (kcal/mol): -2066.7071665901
Atomization enthalpy at 298.15 K (kcal/mol): -2078.562066618
Atomization free energy at 298.15 K (kcal/mol): -1913.0942184081