Molecule SMILES: CCC(C=O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.75801, 1.51707, 1.20698
Dipole moment mu (Debye): 2.6644
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1144.7727
Zero-point vibrational energy (Hartree): 0.120355
Internal energy at 0 K (Hartree): -400.729751
Internal energy at 298.15 K (Hartree): -400.719809
Enthalpy at 298.15 K (Hartree): -400.718865
Free energy at 298.15 K (Hartree): -400.764632
Heat capacity at 298.15 K (cal/mol K): 34.901
Atomization energy at 0 K (kcal/mol): -1664.1513579641
Atomization energy at 298.15 K (kcal/mol): -1672.133899953
Atomization enthalpy at 298.15 K (kcal/mol): -1681.023819956
Atomization free energy at 298.15 K (kcal/mol): -1556.532936955