Molecule SMILES: CC(CO)C(C)(C)C
Rotational constants A, B, C (GHz): 2.79301, 1.35104, 1.18329
Dipole moment mu (Debye): 1.3166
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1185.2389
Zero-point vibrational energy (Hartree): 0.220599
Internal energy at 0 K (Hartree): -351.410842
Internal energy at 298.15 K (Hartree): -351.400149
Enthalpy at 298.15 K (Hartree): -351.399205
Free energy at 298.15 K (Hartree): -351.445572
Heat capacity at 298.15 K (cal/mol K): 40.103
Atomization energy at 0 K (kcal/mol): -2142.623832919
Atomization energy at 298.15 K (kcal/mol): -2157.243537601
Atomization enthalpy at 298.15 K (kcal/mol): -2170.878053153
Atomization free energy at 298.15 K (kcal/mol): -1984.1765554011