Molecule SMILES: CC1=CC(=O)CC1CO
Rotational constants A, B, C (GHz): 2.94874, 1.15394, 0.8825
Dipole moment mu (Debye): 4.1901
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1305.2154
Zero-point vibrational energy (Hartree): 0.158473
Internal energy at 0 K (Hartree): -423.068381
Internal energy at 298.15 K (Hartree): -423.059121
Enthalpy at 298.15 K (Hartree): -423.058177
Free energy at 298.15 K (Hartree): -423.102996
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -1888.2304293011
Atomization energy at 298.15 K (kcal/mol): -1899.30659066
Atomization enthalpy at 298.15 K (kcal/mol): -1909.975498678
Atomization free energy at 298.15 K (kcal/mol): -1760.440731487