Molecule SMILES: CCC12CC1OC(=O)O2
Rotational constants A, B, C (GHz): 3.22336, 1.30211, 1.05271
Dipole moment mu (Debye): 5.0841
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1154.2427
Zero-point vibrational energy (Hartree): 0.135515
Internal energy at 0 K (Hartree): -459.001935
Internal energy at 298.15 K (Hartree): -458.993935
Enthalpy at 298.15 K (Hartree): -458.99299
Free energy at 298.15 K (Hartree): -459.034782
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1710.2017334381
Atomization energy at 298.15 K (kcal/mol): -1720.2908231401
Atomization enthalpy at 298.15 K (kcal/mol): -1729.7731116391
Atomization free energy at 298.15 K (kcal/mol): -1594.4175378121