Molecule SMILES: CC(=O)N(CC#C)C=N
Rotational constants A, B, C (GHz): 1.84605, 1.54925, 0.9497
Dipole moment mu (Debye): 1.7601
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1243.3139
Zero-point vibrational energy (Hartree): 0.133941
Internal energy at 0 K (Hartree): -418.004985
Internal energy at 298.15 K (Hartree): -417.995364
Enthalpy at 298.15 K (Hartree): -417.99442
Free energy at 298.15 K (Hartree): -418.039876
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1687.916378812
Atomization energy at 298.15 K (kcal/mol): -1696.988276425
Atomization enthalpy at 298.15 K (kcal/mol): -1706.471192433
Atomization free energy at 298.15 K (kcal/mol): -1573.310645088