Molecule SMILES: CCC1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.8172, 1.2523, 1.15223
Dipole moment mu (Debye): 3.5966
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1173.8056
Zero-point vibrational energy (Hartree): 0.15994
Internal energy at 0 K (Hartree): -385.913563
Internal energy at 298.15 K (Hartree): -385.905346
Enthalpy at 298.15 K (Hartree): -385.904402
Free energy at 298.15 K (Hartree): -385.94665
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1927.7565937021
Atomization energy at 298.15 K (kcal/mol): -1939.4878744571
Atomization enthalpy at 298.15 K (kcal/mol): -1950.156782475
Atomization free energy at 298.15 K (kcal/mol): -1799.2640858081