Molecule SMILES: CNC(CC#N)C(N)=O
Rotational constants A, B, C (GHz): 2.41032, 1.13821, 0.80592
Dipole moment mu (Debye): 4.8654
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1375.413
Zero-point vibrational energy (Hartree): 0.147216
Internal energy at 0 K (Hartree): -435.306936
Internal energy at 298.15 K (Hartree): -435.296873
Enthalpy at 298.15 K (Hartree): -435.295929
Free energy at 298.15 K (Hartree): -435.34295
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1728.446557613
Atomization energy at 298.15 K (kcal/mol): -1738.129021483
Atomization enthalpy at 298.15 K (kcal/mol): -1748.204933496
Atomization free energy at 298.15 K (kcal/mol): -1607.551928691