Molecule SMILES: CC1C(C)C(C)(C)C1=O
Rotational constants A, B, C (GHz): 1.998, 1.50222, 1.1827
Dipole moment mu (Debye): 2.6977
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1228.1772
Zero-point vibrational energy (Hartree): 0.202952
Internal energy at 0 K (Hartree): -388.316785
Internal energy at 298.15 K (Hartree): -388.306162
Enthalpy at 298.15 K (Hartree): -388.305218
Free energy at 298.15 K (Hartree): -388.351858
Heat capacity at 298.15 K (cal/mol K): 39.494
Atomization energy at 0 K (kcal/mol): -2180.096787872
Atomization energy at 298.15 K (kcal/mol): -2193.8724929491
Atomization enthalpy at 298.15 K (kcal/mol): -2206.913384987
Atomization free energy at 298.15 K (kcal/mol): -2026.1085893081