Molecule SMILES: CC1C2CCC(O2)C1O
Rotational constants A, B, C (GHz): 2.28103, 1.79702, 1.49247
Dipole moment mu (Debye): 1.1047
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1011.4781
Zero-point vibrational energy (Hartree): 0.185172
Internal energy at 0 K (Hartree): -424.240417
Internal energy at 298.15 K (Hartree): -424.232371
Enthalpy at 298.15 K (Hartree): -424.231427
Free energy at 298.15 K (Hartree): -424.272673
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1995.8419477111
Atomization energy at 298.15 K (kcal/mol): -2009.4570104841
Atomization enthalpy at 298.15 K (kcal/mol): -2021.311910512
Atomization free energy at 298.15 K (kcal/mol): -1853.2009943941