Molecule SMILES: CC1CC=CC(=O)CO1
Rotational constants A, B, C (GHz): 2.96548, 1.28121, 0.9465
Dipole moment mu (Debye): 3.5609
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1244.8438
Zero-point vibrational energy (Hartree): 0.159293
Internal energy at 0 K (Hartree): -423.051578
Internal energy at 298.15 K (Hartree): -423.04303
Enthalpy at 298.15 K (Hartree): -423.042086
Free energy at 298.15 K (Hartree): -423.085026
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1877.6863955741
Atomization energy at 298.15 K (kcal/mol): -1889.2093433411
Atomization enthalpy at 298.15 K (kcal/mol): -1899.878251359
Atomization free energy at 298.15 K (kcal/mol): -1749.1643947571