Molecule SMILES: CCC1=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.12301, 1.17521, 0.96308
Dipole moment mu (Debye): 4.2109
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1272.5457
Zero-point vibrational energy (Hartree): 0.1599
Internal energy at 0 K (Hartree): -385.921079
Internal energy at 298.15 K (Hartree): -385.912742
Enthalpy at 298.15 K (Hartree): -385.911797
Free energy at 298.15 K (Hartree): -385.954399
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1932.4729513461
Atomization energy at 298.15 K (kcal/mol): -1944.128931021
Atomization enthalpy at 298.15 K (kcal/mol): -1954.79721153
Atomization free energy at 298.15 K (kcal/mol): -1804.1266530491