Molecule SMILES: CCC1CC(C1)C=O
Rotational constants A, B, C (GHz): 6.08712, 0.93088, 0.87938
Dipole moment mu (Debye): 3.1354
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1348.8174
Zero-point vibrational energy (Hartree): 0.175835
Internal energy at 0 K (Hartree): -349.010843
Internal energy at 298.15 K (Hartree): -349.001948
Enthalpy at 298.15 K (Hartree): -349.001004
Free energy at 298.15 K (Hartree): -349.045093
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1892.3061002561
Atomization energy at 298.15 K (kcal/mol): -1904.4998551441
Atomization enthalpy at 298.15 K (kcal/mol): -1915.762386676
Atomization free energy at 298.15 K (kcal/mol): -1760.2995419621