Molecule SMILES: CCC(C)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.51725, 1.02578, 0.90215
Dipole moment mu (Debye): 2.6717
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1467.5462
Zero-point vibrational energy (Hartree): 0.225165
Internal energy at 0 K (Hartree): -389.51497
Internal energy at 298.15 K (Hartree): -389.503302
Enthalpy at 298.15 K (Hartree): -389.502358
Free energy at 298.15 K (Hartree): -389.551863
Heat capacity at 298.15 K (cal/mol K): 42.556
Atomization energy at 0 K (kcal/mol): -2304.1170391231
Atomization energy at 298.15 K (kcal/mol): -2319.0141027831
Atomization enthalpy at 298.15 K (kcal/mol): -2333.240986831
Atomization free energy at 298.15 K (kcal/mol): -2137.8999451671