Molecule SMILES: CC1(CCC2(O1)CC2)C
Rotational constants A, B, C (GHz): 2.9156, 1.24408, 1.17999
Dipole moment mu (Debye): 1.3296
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1222.3091
Zero-point vibrational energy (Hartree): 0.204792
Internal energy at 0 K (Hartree): -388.29951
Internal energy at 298.15 K (Hartree): -388.290237
Enthalpy at 298.15 K (Hartree): -388.289293
Free energy at 298.15 K (Hartree): -388.33344
Heat capacity at 298.15 K (cal/mol K): 36.744
Atomization energy at 0 K (kcal/mol): -2169.2565698971
Atomization energy at 298.15 K (kcal/mol): -2183.8794121241
Atomization enthalpy at 298.15 K (kcal/mol): -2196.920304162
Atomization free energy at 298.15 K (kcal/mol): -2014.5511285461