Molecule SMILES: CC(CC#C)C(C)C=O
Rotational constants A, B, C (GHz): 2.42127, 0.98345, 0.74544
Dipole moment mu (Debye): 2.5584
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1539.8002
Zero-point vibrational energy (Hartree): 0.178184
Internal energy at 0 K (Hartree): -387.07372
Internal energy at 298.15 K (Hartree): -387.062761
Enthalpy at 298.15 K (Hartree): -387.061817
Free energy at 298.15 K (Hartree): -387.110639
Heat capacity at 298.15 K (cal/mol K): 39.054
Atomization energy at 0 K (kcal/mol): -2027.913932701
Atomization energy at 298.15 K (kcal/mol): -2039.7016892661
Atomization enthalpy at 298.15 K (kcal/mol): -2051.556589294
Atomization free energy at 298.15 K (kcal/mol): -1888.4550775231