Molecule SMILES: CC1C2C1C(=O)CC2C
Rotational constants A, B, C (GHz): 1.94345, 1.69334, 1.18172
Dipole moment mu (Debye): 3.2805
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1164.2811
Zero-point vibrational energy (Hartree): 0.182707
Internal energy at 0 K (Hartree): -387.120075
Internal energy at 298.15 K (Hartree): -387.111219
Enthalpy at 298.15 K (Hartree): -387.110274
Free energy at 298.15 K (Hartree): -387.153623
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -2057.002112396
Atomization energy at 298.15 K (kcal/mol): -2070.1095203881
Atomization enthalpy at 298.15 K (kcal/mol): -2081.963792907
Atomization free energy at 298.15 K (kcal/mol): -1915.427924379