Molecule SMILES: CC1=CCC(C)(O)C1
Rotational constants A, B, C (GHz): 3.67565, 1.44989, 1.34795
Dipole moment mu (Debye): 1.1313
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1036.444
Zero-point vibrational energy (Hartree): 0.175945
Internal energy at 0 K (Hartree): -349.030721
Internal energy at 298.15 K (Hartree): -349.022107
Enthalpy at 298.15 K (Hartree): -349.021163
Free energy at 298.15 K (Hartree): -349.063264
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1904.7797241581
Atomization energy at 298.15 K (kcal/mol): -1917.1498090751
Atomization enthalpy at 298.15 K (kcal/mol): -1928.412340607
Atomization free energy at 298.15 K (kcal/mol): -1771.7020080011