Molecule SMILES: CN=C1C(O)C2CN12
Rotational constants A, B, C (GHz): 3.42844, 1.90842, 1.40738
Dipole moment mu (Debye): 3.8198
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 899.785
Zero-point vibrational energy (Hartree): 0.129851
Internal energy at 0 K (Hartree): -379.862855
Internal energy at 298.15 K (Hartree): -379.855029
Enthalpy at 298.15 K (Hartree): -379.854085
Free energy at 298.15 K (Hartree): -379.894901
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1502.5765755901
Atomization energy at 298.15 K (kcal/mol): -1511.885671605
Atomization enthalpy at 298.15 K (kcal/mol): -1520.776219117
Atomization free energy at 298.15 K (kcal/mol): -1395.312697166