Molecule SMILES: CN=C1NC=NC1CO
Rotational constants A, B, C (GHz): 2.81564, 1.21826, 0.89239
Dipole moment mu (Debye): 4.8368
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1292.8593
Zero-point vibrational energy (Hartree): 0.147969
Internal energy at 0 K (Hartree): -435.280749
Internal energy at 298.15 K (Hartree): -435.271505
Enthalpy at 298.15 K (Hartree): -435.27056
Free energy at 298.15 K (Hartree): -435.315382
Heat capacity at 298.15 K (cal/mol K): 32.844
Atomization energy at 0 K (kcal/mol): -1712.01397943
Atomization energy at 298.15 K (kcal/mol): -1722.210373171
Atomization enthalpy at 298.15 K (kcal/mol): -1732.285657675
Atomization free energy at 298.15 K (kcal/mol): -1590.252760579