Molecule SMILES: C1CC2(CCC1=O)CO2
Rotational constants A, B, C (GHz): 3.57934, 1.21445, 1.03891
Dipole moment mu (Debye): 2.8383
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1169.6978
Zero-point vibrational energy (Hartree): 0.160168
Internal energy at 0 K (Hartree): -423.04686
Internal energy at 298.15 K (Hartree): -423.038884
Enthalpy at 298.15 K (Hartree): -423.03794
Free energy at 298.15 K (Hartree): -423.079542
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1874.7258081121
Atomization energy at 298.15 K (kcal/mol): -1886.6076910271
Atomization enthalpy at 298.15 K (kcal/mol): -1897.276599045
Atomization free energy at 298.15 K (kcal/mol): -1745.723135401