Molecule SMILES: CCC1CC(C=O)C=C1
Rotational constants A, B, C (GHz): 4.65046, 0.78449, 0.72221
Dipole moment mu (Debye): 3.1114
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1609.0112
Zero-point vibrational energy (Hartree): 0.181927
Internal energy at 0 K (Hartree): -387.118208
Internal energy at 298.15 K (Hartree): -387.108824
Enthalpy at 298.15 K (Hartree): -387.10788
Free energy at 298.15 K (Hartree): -387.153456
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -2055.830553093
Atomization energy at 298.15 K (kcal/mol): -2068.6066363331
Atomization enthalpy at 298.15 K (kcal/mol): -2080.461536361
Atomization free energy at 298.15 K (kcal/mol): -1915.3231303761