Molecule SMILES: CC1=C(CCC1O)C=O
Rotational constants A, B, C (GHz): 2.83775, 1.1942, 0.87747
Dipole moment mu (Debye): 3.9878
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1303.9009
Zero-point vibrational energy (Hartree): 0.15804
Internal energy at 0 K (Hartree): -423.059565
Internal energy at 298.15 K (Hartree): -423.050185
Enthalpy at 298.15 K (Hartree): -423.049241
Free energy at 298.15 K (Hartree): -423.093754
Heat capacity at 298.15 K (cal/mol K): 34.13
Atomization energy at 0 K (kcal/mol): -1882.6983099571
Atomization energy at 298.15 K (kcal/mol): -1893.6991702361
Atomization enthalpy at 298.15 K (kcal/mol): -1904.368078254
Atomization free energy at 298.15 K (kcal/mol): -1754.6412933091