Molecule SMILES: CC(C)CC(C)(C)C=O
Rotational constants A, B, C (GHz): 2.23363, 1.08724, 0.90095
Dipole moment mu (Debye): 2.5324
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1472.9212
Zero-point vibrational energy (Hartree): 0.225015
Internal energy at 0 K (Hartree): -389.518305
Internal energy at 298.15 K (Hartree): -389.506767
Enthalpy at 298.15 K (Hartree): -389.505823
Free energy at 298.15 K (Hartree): -389.554751
Heat capacity at 298.15 K (cal/mol K): 42.461
Atomization energy at 0 K (kcal/mol): -2306.2097816381
Atomization energy at 298.15 K (kcal/mol): -2321.1884214681
Atomization enthalpy at 298.15 K (kcal/mol): -2335.415305516
Atomization free energy at 298.15 K (kcal/mol): -2139.7121911591