Molecule SMILES: CC1C2CC(=O)C1C2C
Rotational constants A, B, C (GHz): 2.259, 1.5753, 1.25393
Dipole moment mu (Debye): 3.1893
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1127.8172
Zero-point vibrational energy (Hartree): 0.18327
Internal energy at 0 K (Hartree): -387.106834
Internal energy at 298.15 K (Hartree): -387.098387
Enthalpy at 298.15 K (Hartree): -387.097443
Free energy at 298.15 K (Hartree): -387.139429
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -2048.693265727
Atomization energy at 298.15 K (kcal/mol): -2062.0573249001
Atomization enthalpy at 298.15 K (kcal/mol): -2073.912224928
Atomization free energy at 298.15 K (kcal/mol): -1906.5210616331