Molecule SMILES: O=C1NC2CC2N=CO1
Rotational constants A, B, C (GHz): 3.07112, 1.64361, 1.14771
Dipole moment mu (Debye): 3.4389
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1007.3484
Zero-point vibrational energy (Hartree): 0.114738
Internal energy at 0 K (Hartree): -453.965311
Internal energy at 298.15 K (Hartree): -453.958157
Enthalpy at 298.15 K (Hartree): -453.957213
Free energy at 298.15 K (Hartree): -453.997289
Heat capacity at 298.15 K (cal/mol K): 27.232
Atomization energy at 0 K (kcal/mol): -1526.687353897
Atomization energy at 298.15 K (kcal/mol): -1535.529583216
Atomization enthalpy at 298.15 K (kcal/mol): -1543.826507214
Atomization free energy at 298.15 K (kcal/mol): -1423.3686245561