Molecule SMILES: CC1CC=C(CO)C1=O
Rotational constants A, B, C (GHz): 3.0653, 1.14073, 0.87802
Dipole moment mu (Debye): 2.0414
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1333.0363
Zero-point vibrational energy (Hartree): 0.158514
Internal energy at 0 K (Hartree): -423.066655
Internal energy at 298.15 K (Hartree): -423.057297
Enthalpy at 298.15 K (Hartree): -423.056352
Free energy at 298.15 K (Hartree): -423.101394
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1887.1473487671
Atomization energy at 298.15 K (kcal/mol): -1898.1620142441
Atomization enthalpy at 298.15 K (kcal/mol): -1908.830294753
Atomization free energy at 298.15 K (kcal/mol): -1759.4354620691