Molecule SMILES: CC1CC2CC1C2C=O
Rotational constants A, B, C (GHz): 2.76973, 1.2397, 1.06239
Dipole moment mu (Debye): 3.1732
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1226.1259
Zero-point vibrational energy (Hartree): 0.183768
Internal energy at 0 K (Hartree): -387.093432
Internal energy at 298.15 K (Hartree): -387.085173
Enthalpy at 298.15 K (Hartree): -387.084229
Free energy at 298.15 K (Hartree): -387.126386
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -2040.2833901091
Atomization energy at 298.15 K (kcal/mol): -2053.7654209741
Atomization enthalpy at 298.15 K (kcal/mol): -2065.620321002
Atomization free energy at 298.15 K (kcal/mol): -1898.3364617461