Molecule SMILES: CC1(C=O)C2CCC12
Rotational constants A, B, C (GHz): 4.5855, 1.48434, 1.36668
Dipole moment mu (Debye): 3.2668
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 956.7786
Zero-point vibrational energy (Hartree): 0.153364
Internal energy at 0 K (Hartree): -347.790692
Internal energy at 298.15 K (Hartree): -347.78291
Enthalpy at 298.15 K (Hartree): -347.781966
Free energy at 298.15 K (Hartree): -347.8227
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1754.501986311
Atomization energy at 298.15 K (kcal/mol): -1765.6170532281
Atomization enthalpy at 298.15 K (kcal/mol): -1775.69359275
Atomization free energy at 298.15 K (kcal/mol): -1634.459514611