Molecule SMILES: CCC(=O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.62527, 0.98979, 0.90397
Dipole moment mu (Debye): 2.2299
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1401.1334
Zero-point vibrational energy (Hartree): 0.182124
Internal energy at 0 K (Hartree): -387.129767
Internal energy at 298.15 K (Hartree): -387.120295
Enthalpy at 298.15 K (Hartree): -387.119351
Free energy at 298.15 K (Hartree): -387.16547
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -2063.0839296241
Atomization energy at 298.15 K (kcal/mol): -2075.804792072
Atomization enthalpy at 298.15 K (kcal/mol): -2087.6596921
Atomization free energy at 298.15 K (kcal/mol): -1922.862023502