Molecule SMILES: CN=C1NCCN1C=O
Rotational constants A, B, C (GHz): 1.9525, 1.77262, 0.96058
Dipole moment mu (Debye): 6.293
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1215.4614
Zero-point vibrational energy (Hartree): 0.147947
Internal energy at 0 K (Hartree): -435.295753
Internal energy at 298.15 K (Hartree): -435.286387
Enthalpy at 298.15 K (Hartree): -435.285443
Free energy at 298.15 K (Hartree): -435.33058
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1721.429124466
Atomization energy at 298.15 K (kcal/mol): -1731.548962109
Atomization enthalpy at 298.15 K (kcal/mol): -1741.624874122
Atomization free energy at 298.15 K (kcal/mol): -1599.789642361