Molecule SMILES: OC1C2C3CC2(C3)C1=O
Rotational constants A, B, C (GHz): 2.7105, 1.68389, 1.29865
Dipole moment mu (Debye): 1.549
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 995.0423
Zero-point vibrational energy (Hartree): 0.135895
Internal energy at 0 K (Hartree): -421.712821
Internal energy at 298.15 K (Hartree): -421.705346
Enthalpy at 298.15 K (Hartree): -421.704402
Free energy at 298.15 K (Hartree): -421.744725
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1665.4559491751
Atomization energy at 298.15 K (kcal/mol): -1675.8751086111
Atomization enthalpy at 298.15 K (kcal/mol): -1685.358024619
Atomization free energy at 298.15 K (kcal/mol): -1549.3360362341