Molecule SMILES: CN(C=NCC#C)C=O
Rotational constants A, B, C (GHz): 3.5804, 0.8015, 0.66022
Dipole moment mu (Debye): 2.4581
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1620.8491
Zero-point vibrational energy (Hartree): 0.133616
Internal energy at 0 K (Hartree): -417.998572
Internal energy at 298.15 K (Hartree): -417.988717
Enthalpy at 298.15 K (Hartree): -417.987773
Free energy at 298.15 K (Hartree): -418.034062
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1683.8921635951
Atomization energy at 298.15 K (kcal/mol): -1692.817224102
Atomization enthalpy at 298.15 K (kcal/mol): -1702.30014011
Atomization free energy at 298.15 K (kcal/mol): -1569.662307762