Molecule SMILES: CCC#CC(C)(C)C=O
Rotational constants A, B, C (GHz): 2.81715, 0.7449, 0.71402
Dipole moment mu (Debye): 2.8075
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1754.6917
Zero-point vibrational energy (Hartree): 0.178373
Internal energy at 0 K (Hartree): -387.087289
Internal energy at 298.15 K (Hartree): -387.075971
Enthalpy at 298.15 K (Hartree): -387.075027
Free energy at 298.15 K (Hartree): -387.124944
Heat capacity at 298.15 K (cal/mol K): 39.418
Atomization energy at 0 K (kcal/mol): -2036.4286023221
Atomization energy at 298.15 K (kcal/mol): -2047.9910831561
Atomization enthalpy at 298.15 K (kcal/mol): -2059.845983184
Atomization free energy at 298.15 K (kcal/mol): -1897.4315937681