Molecule SMILES: CC1=CC(O)(CC1)C=O
Rotational constants A, B, C (GHz): 2.65623, 1.14217, 1.09862
Dipole moment mu (Debye): 3.6405
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1238.3082
Zero-point vibrational energy (Hartree): 0.157074
Internal energy at 0 K (Hartree): -423.054889
Internal energy at 298.15 K (Hartree): -423.045456
Enthalpy at 298.15 K (Hartree): -423.044512
Free energy at 298.15 K (Hartree): -423.08939
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1879.7640778731
Atomization energy at 298.15 K (kcal/mol): -1890.731680175
Atomization enthalpy at 298.15 K (kcal/mol): -1901.400588193
Atomization free energy at 298.15 K (kcal/mol): -1751.902844033