Molecule SMILES: C1CN=C(NC=N1)CO
Rotational constants A, B, C (GHz): 3.38617, 1.19328, 0.92165
Dipole moment mu (Debye): 2.2283
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1243.1136
Zero-point vibrational energy (Hartree): 0.14991
Internal energy at 0 K (Hartree): -435.279365
Internal energy at 298.15 K (Hartree): -435.271048
Enthalpy at 298.15 K (Hartree): -435.270103
Free energy at 298.15 K (Hartree): -435.31256
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1711.145506974
Atomization energy at 298.15 K (kcal/mol): -1721.9236015581
Atomization enthalpy at 298.15 K (kcal/mol): -1731.998886062
Atomization free energy at 298.15 K (kcal/mol): -1588.481930181