Molecule SMILES: CC1C2C3CC1C23CO
Rotational constants A, B, C (GHz): 3.52219, 1.16475, 1.08276
Dipole moment mu (Debye): 1.5825
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1224.5933
Zero-point vibrational energy (Hartree): 0.182741
Internal energy at 0 K (Hartree): -387.035992
Internal energy at 298.15 K (Hartree): -387.027251
Enthalpy at 298.15 K (Hartree): -387.026307
Free energy at 298.15 K (Hartree): -387.069368
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -2004.2392731491
Atomization energy at 298.15 K (kcal/mol): -2017.4188446761
Atomization enthalpy at 298.15 K (kcal/mol): -2029.273744704
Atomization free energy at 298.15 K (kcal/mol): -1862.5571535841