Molecule SMILES: CC12C(O)C1CC1CC21
Rotational constants A, B, C (GHz): 2.12522, 1.76992, 1.4845
Dipole moment mu (Debye): 1.4276
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1044.1163
Zero-point vibrational energy (Hartree): 0.183455
Internal energy at 0 K (Hartree): -387.065821
Internal energy at 298.15 K (Hartree): -387.057509
Enthalpy at 298.15 K (Hartree): -387.056565
Free energy at 298.15 K (Hartree): -387.097972
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -2022.9572391101
Atomization energy at 298.15 K (kcal/mol): -2036.406011998
Atomization enthalpy at 298.15 K (kcal/mol): -2048.260912026
Atomization free energy at 298.15 K (kcal/mol): -1880.50642102