Molecule SMILES: CN=C(N)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.24297, 0.96411, 0.74735
Dipole moment mu (Debye): 3.2653
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1470.4099
Zero-point vibrational energy (Hartree): 0.122359
Internal energy at 0 K (Hartree): -471.232235
Internal energy at 298.15 K (Hartree): -471.222468
Enthalpy at 298.15 K (Hartree): -471.221524
Free energy at 298.15 K (Hartree): -471.267687
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1545.237774955
Atomization energy at 298.15 K (kcal/mol): -1553.328248492
Atomization enthalpy at 298.15 K (kcal/mol): -1562.218168495
Atomization free energy at 298.15 K (kcal/mol): -1437.105424075