Molecule SMILES: C1CC1C(C=O)C2CC2
Rotational constants A, B, C (GHz): 1.94262, 1.36857, 0.87847
Dipole moment mu (Debye): 2.7862
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1366.0434
Zero-point vibrational energy (Hartree): 0.181016
Internal energy at 0 K (Hartree): -387.069953
Internal energy at 298.15 K (Hartree): -387.060361
Enthalpy at 298.15 K (Hartree): -387.059417
Free energy at 298.15 K (Hartree): -387.105882
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -2025.550106298
Atomization energy at 298.15 K (kcal/mol): -2038.1956676661
Atomization enthalpy at 298.15 K (kcal/mol): -2050.050567694
Atomization free energy at 298.15 K (kcal/mol): -1885.47001721