Molecule SMILES: CCC1CC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.62008, 1.31693, 0.91664
Dipole moment mu (Debye): 4.7169
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1282.5912
Zero-point vibrational energy (Hartree): 0.159659
Internal energy at 0 K (Hartree): -423.083287
Internal energy at 298.15 K (Hartree): -423.074699
Enthalpy at 298.15 K (Hartree): -423.073755
Free energy at 298.15 K (Hartree): -423.11676
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1897.5840784551
Atomization energy at 298.15 K (kcal/mol): -1909.0819258621
Atomization enthalpy at 298.15 K (kcal/mol): -1919.75083388
Atomization free energy at 298.15 K (kcal/mol): -1769.0777653631