Molecule SMILES: C#CCCC(=O)NC=N
Rotational constants A, B, C (GHz): 6.35628, 0.59731, 0.54966
Dipole moment mu (Debye): 1.1278
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1913.7893
Zero-point vibrational energy (Hartree): 0.134277
Internal energy at 0 K (Hartree): -418.015612
Internal energy at 298.15 K (Hartree): -418.005724
Enthalpy at 298.15 K (Hartree): -418.00478
Free energy at 298.15 K (Hartree): -418.052118
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1694.584916955
Atomization energy at 298.15 K (kcal/mol): -1703.489269665
Atomization enthalpy at 298.15 K (kcal/mol): -1712.972185673
Atomization free energy at 298.15 K (kcal/mol): -1580.992610266