Molecule SMILES: CC(C)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.2857, 1.7872, 1.43663
Dipole moment mu (Debye): 2.4116
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1043.9711
Zero-point vibrational energy (Hartree): 0.196897
Internal energy at 0 K (Hartree): -350.228065
Internal energy at 298.15 K (Hartree): -350.217939
Enthalpy at 298.15 K (Hartree): -350.216995
Free energy at 298.15 K (Hartree): -350.262139
Heat capacity at 298.15 K (cal/mol K): 37.531
Atomization energy at 0 K (kcal/mol): -2028.2722403401
Atomization energy at 298.15 K (kcal/mol): -2041.4706371371
Atomization enthalpy at 298.15 K (kcal/mol): -2053.919160679
Atomization free energy at 298.15 K (kcal/mol): -1882.78427869