Molecule SMILES: CC1(O)C2CC1C21CO1
Rotational constants A, B, C (GHz): 3.21129, 1.50804, 1.19162
Dipole moment mu (Debye): 2.6853
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1068.672
Zero-point vibrational energy (Hartree): 0.157862
Internal energy at 0 K (Hartree): -422.944739
Internal energy at 298.15 K (Hartree): -422.936534
Enthalpy at 298.15 K (Hartree): -422.93559
Free energy at 298.15 K (Hartree): -422.976785
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1810.6439615231
Atomization energy at 298.15 K (kcal/mol): -1822.3821448771
Atomization enthalpy at 298.15 K (kcal/mol): -1833.051052895
Atomization free energy at 298.15 K (kcal/mol): -1681.242193088