Molecule SMILES: CC1C2CCC1C2=O
Rotational constants A, B, C (GHz): 3.42079, 1.92703, 1.71481
Dipole moment mu (Debye): 3.0395
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 850.6981
Zero-point vibrational energy (Hartree): 0.155665
Internal energy at 0 K (Hartree): -347.813689
Internal energy at 298.15 K (Hartree): -347.80668
Enthalpy at 298.15 K (Hartree): -347.805736
Free energy at 298.15 K (Hartree): -347.84457
Heat capacity at 298.15 K (cal/mol K): 27.679
Atomization energy at 0 K (kcal/mol): -1768.9328107841
Atomization energy at 298.15 K (kcal/mol): -1780.532942158
Atomization enthalpy at 298.15 K (kcal/mol): -1790.60948168
Atomization free energy at 298.15 K (kcal/mol): -1648.183136441