Molecule SMILES: C#CCNC(=N)NC=O
Rotational constants A, B, C (GHz): 2.5662, 1.0367, 0.83232
Dipole moment mu (Debye): 2.792
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1374.3902
Zero-point vibrational energy (Hartree): 0.123435
Internal energy at 0 K (Hartree): -434.062312
Internal energy at 298.15 K (Hartree): -434.052861
Enthalpy at 298.15 K (Hartree): -434.051917
Free energy at 298.15 K (Hartree): -434.098297
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1575.285415911
Atomization energy at 298.15 K (kcal/mol): -1583.574809801
Atomization enthalpy at 298.15 K (kcal/mol): -1592.464729804
Atomization free energy at 298.15 K (kcal/mol): -1467.743551