Molecule SMILES: CC1=C(CC(=O)C1)CO
Rotational constants A, B, C (GHz): 3.05098, 1.10839, 0.8296
Dipole moment mu (Debye): 3.3934
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1356.883
Zero-point vibrational energy (Hartree): 0.157078
Internal energy at 0 K (Hartree): -423.060281
Internal energy at 298.15 K (Hartree): -423.050649
Enthalpy at 298.15 K (Hartree): -423.049705
Free energy at 298.15 K (Hartree): -423.095681
Heat capacity at 298.15 K (cal/mol K): 34.578
Atomization energy at 0 K (kcal/mol): -1883.147606401
Atomization energy at 298.15 K (kcal/mol): -1893.9903344121
Atomization enthalpy at 298.15 K (kcal/mol): -1904.6592424301
Atomization free energy at 298.15 K (kcal/mol): -1755.850503152