Molecule SMILES: CN=C1NC(=N)CO1
Rotational constants A, B, C (GHz): 6.35881, 1.33886, 1.1215
Dipole moment mu (Debye): 0.3809
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1029.1638
Zero-point vibrational energy (Hartree): 0.119945
Internal energy at 0 K (Hartree): -396.010038
Internal energy at 298.15 K (Hartree): -396.002253
Enthalpy at 298.15 K (Hartree): -396.001309
Free energy at 298.15 K (Hartree): -396.0429
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1446.331061393
Atomization energy at 298.15 K (kcal/mol): -1454.776705024
Atomization enthalpy at 298.15 K (kcal/mol): -1463.074256531
Atomization free energy at 298.15 K (kcal/mol): -1345.95660428