Molecule SMILES: CC1(CC1)C1COCO1
Rotational constants A, B, C (GHz): 3.12693, 1.26184, 1.04713
Dipole moment mu (Debye): 1.2393
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1212.2169
Zero-point vibrational energy (Hartree): 0.18286
Internal energy at 0 K (Hartree): -424.214325
Internal energy at 298.15 K (Hartree): -424.205489
Enthalpy at 298.15 K (Hartree): -424.204545
Free energy at 298.15 K (Hartree): -424.248175
Heat capacity at 298.15 K (cal/mol K): 33.295
Atomization energy at 0 K (kcal/mol): -1979.468982883
Atomization energy at 298.15 K (kcal/mol): -1992.5883135461
Atomization enthalpy at 298.15 K (kcal/mol): -2004.443213574
Atomization free energy at 298.15 K (kcal/mol): -1837.8282789121