Molecule SMILES: CN=C1NC2C(N)C2O1
Rotational constants A, B, C (GHz): 3.26036, 1.27932, 1.20292
Dipole moment mu (Debye): 2.1417
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1116.627
Zero-point vibrational energy (Hartree): 0.148649
Internal energy at 0 K (Hartree): -435.247629
Internal energy at 298.15 K (Hartree): -435.238818
Enthalpy at 298.15 K (Hartree): -435.237874
Free energy at 298.15 K (Hartree): -435.281565
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1691.23088135
Atomization energy at 298.15 K (kcal/mol): -1701.698986488
Atomization enthalpy at 298.15 K (kcal/mol): -1711.774898501
Atomization free energy at 298.15 K (kcal/mol): -1569.032288726