Molecule SMILES: CC1C(=O)C2CC12CO
Rotational constants A, B, C (GHz): 2.72747, 1.24719, 1.03906
Dipole moment mu (Debye): 3.0209
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1204.0161
Zero-point vibrational energy (Hartree): 0.157964
Internal energy at 0 K (Hartree): -423.01585
Internal energy at 298.15 K (Hartree): -423.006706
Enthalpy at 298.15 K (Hartree): -423.005761
Free energy at 298.15 K (Hartree): -423.049841
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -1855.2667540221
Atomization energy at 298.15 K (kcal/mol): -1866.415706425
Atomization enthalpy at 298.15 K (kcal/mol): -1877.083986934
Atomization free energy at 298.15 K (kcal/mol): -1727.085490592