Molecule SMILES: CC1=CCC2C(O)CC12
Rotational constants A, B, C (GHz): 2.46154, 1.54403, 1.29044
Dipole moment mu (Debye): 1.7477
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1102.7785
Zero-point vibrational energy (Hartree): 0.18369
Internal energy at 0 K (Hartree): -387.098704
Internal energy at 298.15 K (Hartree): -387.090344
Enthalpy at 298.15 K (Hartree): -387.0894
Free energy at 298.15 K (Hartree): -387.131478
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -2043.5916175571
Atomization energy at 298.15 K (kcal/mol): -2057.0102700131
Atomization enthalpy at 298.15 K (kcal/mol): -2068.865170041
Atomization free energy at 298.15 K (kcal/mol): -1901.5317375741