Molecule SMILES: CC(C)C1CC(C)C1=O
Rotational constants A, B, C (GHz): 2.76126, 1.08347, 0.84876
Dipole moment mu (Debye): 2.524
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1463.1351
Zero-point vibrational energy (Hartree): 0.203491
Internal energy at 0 K (Hartree): -388.317567
Internal energy at 298.15 K (Hartree): -388.307161
Enthalpy at 298.15 K (Hartree): -388.306217
Free energy at 298.15 K (Hartree): -388.353067
Heat capacity at 298.15 K (cal/mol K): 38.333
Atomization energy at 0 K (kcal/mol): -2180.5874999101
Atomization energy at 298.15 K (kcal/mol): -2194.4993744401
Atomization enthalpy at 298.15 K (kcal/mol): -2207.540266478
Atomization free energy at 298.15 K (kcal/mol): -2026.8672476891