Molecule SMILES: CC1(C=CCC(=O)O1)C
Rotational constants A, B, C (GHz): 2.48807, 1.46896, 1.16115
Dipole moment mu (Debye): 4.2117
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1138.5484
Zero-point vibrational energy (Hartree): 0.157907
Internal energy at 0 K (Hartree): -423.082796
Internal energy at 298.15 K (Hartree): -423.073796
Enthalpy at 298.15 K (Hartree): -423.072851
Free energy at 298.15 K (Hartree): -423.117526
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -1897.275971536
Atomization energy at 298.15 K (kcal/mol): -1908.515285235
Atomization enthalpy at 298.15 K (kcal/mol): -1919.183565744
Atomization free energy at 298.15 K (kcal/mol): -1769.558437257