Molecule SMILES: CC1CC=CCC(=O)O1
Rotational constants A, B, C (GHz): 2.1329, 1.68421, 1.00729
Dipole moment mu (Debye): 4.1667
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1187.7353
Zero-point vibrational energy (Hartree): 0.15924
Internal energy at 0 K (Hartree): -423.065012
Internal energy at 298.15 K (Hartree): -423.056357
Enthalpy at 298.15 K (Hartree): -423.055413
Free energy at 298.15 K (Hartree): -423.09885
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1886.1163514801
Atomization energy at 298.15 K (kcal/mol): -1897.5721557841
Atomization enthalpy at 298.15 K (kcal/mol): -1908.241063802
Atomization free energy at 298.15 K (kcal/mol): -1757.8390791731