Molecule SMILES: CC12C(O)C1C1CCC21
Rotational constants A, B, C (GHz): 2.43016, 1.66942, 1.39171
Dipole moment mu (Debye): 1.2976
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1058.3067
Zero-point vibrational energy (Hartree): 0.182784
Internal energy at 0 K (Hartree): -387.031971
Internal energy at 298.15 K (Hartree): -387.023631
Enthalpy at 298.15 K (Hartree): -387.022687
Free energy at 298.15 K (Hartree): -387.064131
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -2001.71605946
Atomization energy at 298.15 K (kcal/mol): -2015.1472620961
Atomization enthalpy at 298.15 K (kcal/mol): -2027.002162124
Atomization free energy at 298.15 K (kcal/mol): -1859.270888951