Molecule SMILES: CC(CC#C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.11722, 1.31514, 1.04295
Dipole moment mu (Debye): 2.8684
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1195.4319
Zero-point vibrational energy (Hartree): 0.120235
Internal energy at 0 K (Hartree): -400.736273
Internal energy at 298.15 K (Hartree): -400.726366
Enthalpy at 298.15 K (Hartree): -400.725422
Free energy at 298.15 K (Hartree): -400.771437
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1668.243971662
Atomization energy at 298.15 K (kcal/mol): -1676.2484764661
Atomization enthalpy at 298.15 K (kcal/mol): -1685.138396469
Atomization free energy at 298.15 K (kcal/mol): -1560.8031357001