Molecule SMILES: CCC1CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.47141, 0.99643, 0.95984
Dipole moment mu (Debye): 3.0523
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1346.1244
Zero-point vibrational energy (Hartree): 0.182163
Internal energy at 0 K (Hartree): -387.089575
Internal energy at 298.15 K (Hartree): -387.080754
Enthalpy at 298.15 K (Hartree): -387.07981
Free energy at 298.15 K (Hartree): -387.123693
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -2037.8630878961
Atomization energy at 298.15 K (kcal/mol): -2050.9924587031
Atomization enthalpy at 298.15 K (kcal/mol): -2062.847358731
Atomization free energy at 298.15 K (kcal/mol): -1896.6465800091