Molecule SMILES: CC(C)C1(CC1)CC=O
Rotational constants A, B, C (GHz): 2.54266, 1.03492, 0.96818
Dipole moment mu (Debye): 2.6314
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1390.3434
Zero-point vibrational energy (Hartree): 0.203088
Internal energy at 0 K (Hartree): -388.29299
Internal energy at 298.15 K (Hartree): -388.282488
Enthalpy at 298.15 K (Hartree): -388.281544
Free energy at 298.15 K (Hartree): -388.329092
Heat capacity at 298.15 K (cal/mol K): 38.578
Atomization energy at 0 K (kcal/mol): -2165.165211217
Atomization energy at 298.15 K (kcal/mol): -2179.0168448831
Atomization enthalpy at 298.15 K (kcal/mol): -2192.057736921
Atomization free energy at 298.15 K (kcal/mol): -2011.8227194141