Molecule SMILES: CC1C2C(C=O)C2C1C
Rotational constants A, B, C (GHz): 2.20438, 1.24336, 1.2114
Dipole moment mu (Debye): 3.5708
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1214.3629
Zero-point vibrational energy (Hartree): 0.181417
Internal energy at 0 K (Hartree): -387.070249
Internal energy at 298.15 K (Hartree): -387.0609
Enthalpy at 298.15 K (Hartree): -387.059956
Free energy at 298.15 K (Hartree): -387.104389
Heat capacity at 298.15 K (cal/mol K): 34.916
Atomization energy at 0 K (kcal/mol): -2025.735848962
Atomization energy at 298.15 K (kcal/mol): -2038.5338950171
Atomization enthalpy at 298.15 K (kcal/mol): -2050.388795045
Atomization free energy at 298.15 K (kcal/mol): -1884.5331462731