Molecule SMILES: CC1CC2C1C(C)C2=O
Rotational constants A, B, C (GHz): 2.50875, 1.39242, 1.06496
Dipole moment mu (Debye): 3.0085
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1218.3138
Zero-point vibrational energy (Hartree): 0.18177
Internal energy at 0 K (Hartree): -387.092368
Internal energy at 298.15 K (Hartree): -387.083308
Enthalpy at 298.15 K (Hartree): -387.082364
Free energy at 298.15 K (Hartree): -387.126363
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -2039.6157205331
Atomization energy at 298.15 K (kcal/mol): -2052.5951166891
Atomization enthalpy at 298.15 K (kcal/mol): -2064.450016717
Atomization free energy at 298.15 K (kcal/mol): -1898.3220290391