Molecule SMILES: CC1=CCC2(O)CC12
Rotational constants A, B, C (GHz): 4.01576, 1.67353, 1.40639
Dipole moment mu (Debye): 1.2023
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 940.2284
Zero-point vibrational energy (Hartree): 0.15358
Internal energy at 0 K (Hartree): -347.805815
Internal energy at 298.15 K (Hartree): -347.798155
Enthalpy at 298.15 K (Hartree): -347.797211
Free energy at 298.15 K (Hartree): -347.837146
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1763.991804918
Atomization energy at 298.15 K (kcal/mol): -1775.1834279331
Atomization enthalpy at 298.15 K (kcal/mol): -1785.259967455
Atomization free energy at 298.15 K (kcal/mol): -1643.5245096251