Molecule SMILES: C(C(=O)C(=N)NC=N)O
Rotational constants A, B, C (GHz): 4.76666, 0.84155, 0.71842
Dipole moment mu (Debye): 4.1743
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1490.5277
Zero-point vibrational energy (Hartree): 0.12394
Internal energy at 0 K (Hartree): -471.22701
Internal energy at 298.15 K (Hartree): -471.217757
Enthalpy at 298.15 K (Hartree): -471.216812
Free energy at 298.15 K (Hartree): -471.261702
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1541.9590404301
Atomization energy at 298.15 K (kcal/mol): -1550.372053593
Atomization enthalpy at 298.15 K (kcal/mol): -1559.261346087
Atomization free energy at 298.15 K (kcal/mol): -1433.3497827101