Molecule SMILES: C(CO)N=C(C#N)N
Rotational constants A, B, C (GHz): 4.17724, 1.04862, 0.87066
Dipole moment mu (Debye): 4.9368
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1256.4675
Zero-point vibrational energy (Hartree): 0.11815
Internal energy at 0 K (Hartree): -395.985185
Internal energy at 298.15 K (Hartree): -395.976389
Enthalpy at 298.15 K (Hartree): -395.975445
Free energy at 298.15 K (Hartree): -396.019193
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1430.735580216
Atomization energy at 298.15 K (kcal/mol): -1438.546812248
Atomization enthalpy at 298.15 K (kcal/mol): -1446.844363755
Atomization free energy at 298.15 K (kcal/mol): -1331.080248417