Molecule SMILES: CC1C2CC1(C)C2CO
Rotational constants A, B, C (GHz): 2.43815, 1.16095, 1.03346
Dipole moment mu (Debye): 1.66
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1326.3721
Zero-point vibrational energy (Hartree): 0.205078
Internal energy at 0 K (Hartree): -388.240237
Internal energy at 298.15 K (Hartree): -388.230494
Enthalpy at 298.15 K (Hartree): -388.22955
Free energy at 298.15 K (Hartree): -388.274589
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -2132.06222894
Atomization energy at 298.15 K (kcal/mol): -2146.3901419371
Atomization enthalpy at 298.15 K (kcal/mol): -2159.431033975
Atomization free energy at 298.15 K (kcal/mol): -1977.6215963871