Molecule SMILES: CCC1CC=CCC1=O
Rotational constants A, B, C (GHz): 2.75153, 1.27892, 0.97318
Dipole moment mu (Debye): 2.5273
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1281.3782
Zero-point vibrational energy (Hartree): 0.182828
Internal energy at 0 K (Hartree): -387.134497
Internal energy at 298.15 K (Hartree): -387.125481
Enthalpy at 298.15 K (Hartree): -387.124537
Free energy at 298.15 K (Hartree): -387.168391
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -2066.0520471941
Atomization energy at 298.15 K (kcal/mol): -2079.0590537461
Atomization enthalpy at 298.15 K (kcal/mol): -2090.913953774
Atomization free energy at 298.15 K (kcal/mol): -1924.6949772911