Molecule SMILES: CC(C)(C)C(C)(C)C=O
Rotational constants A, B, C (GHz): 1.94457, 1.3966, 1.2597
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1239.7121
Zero-point vibrational energy (Hartree): 0.224738
Internal energy at 0 K (Hartree): -389.511705
Internal energy at 298.15 K (Hartree): -389.500349
Enthalpy at 298.15 K (Hartree): -389.499405
Free energy at 298.15 K (Hartree): -389.546956
Heat capacity at 298.15 K (cal/mol K): 43.396
Atomization energy at 0 K (kcal/mol): -2302.0682222381
Atomization energy at 298.15 K (kcal/mol): -2317.1610687061
Atomization enthalpy at 298.15 K (kcal/mol): -2331.387952754
Atomization free energy at 298.15 K (kcal/mol): -2134.8207585041