Molecule SMILES: CC1CC1C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.05382, 1.36864, 1.14481
Dipole moment mu (Debye): 2.5299
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1252.4153
Zero-point vibrational energy (Hartree): 0.202913
Internal energy at 0 K (Hartree): -388.293068
Internal energy at 298.15 K (Hartree): -388.282526
Enthalpy at 298.15 K (Hartree): -388.281582
Free energy at 298.15 K (Hartree): -388.328389
Heat capacity at 298.15 K (cal/mol K): 39.279
Atomization energy at 0 K (kcal/mol): -2165.2141569191
Atomization energy at 298.15 K (kcal/mol): -2179.0406902251
Atomization enthalpy at 298.15 K (kcal/mol): -2192.081582263
Atomization free energy at 298.15 K (kcal/mol): -2011.3815805871