Molecule SMILES: CCC(CO)(C#C)C#N
Rotational constants A, B, C (GHz): 1.70972, 1.49215, 1.14574
Dipole moment mu (Debye): 2.9896
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1199.2864
Zero-point vibrational energy (Hartree): 0.144803
Internal energy at 0 K (Hartree): -401.922883
Internal energy at 298.15 K (Hartree): -401.912598
Enthalpy at 298.15 K (Hartree): -401.911654
Free energy at 298.15 K (Hartree): -401.958003
Heat capacity at 298.15 K (cal/mol K): 37.04
Atomization energy at 0 K (kcal/mol): -1785.0008062381
Atomization energy at 298.15 K (kcal/mol): -1794.545218128
Atomization enthalpy at 298.15 K (kcal/mol): -1804.621130141
Atomization free energy at 298.15 K (kcal/mol): -1664.161398108