Molecule SMILES: NC1=COC(=N)C=C1
Rotational constants A, B, C (GHz): 5.56743, 1.57577, 1.23068
Dipole moment mu (Debye): 4.2505
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 924.084
Zero-point vibrational energy (Hartree): 0.109093
Internal energy at 0 K (Hartree): -378.745692
Internal energy at 298.15 K (Hartree): -378.738824
Enthalpy at 298.15 K (Hartree): -378.73788
Free energy at 298.15 K (Hartree): -378.776558
Heat capacity at 298.15 K (cal/mol K): 26.472
Atomization energy at 0 K (kcal/mol): -1429.398358537
Atomization energy at 298.15 K (kcal/mol): -1437.531502686
Atomization enthalpy at 298.15 K (kcal/mol): -1445.236058188
Atomization free energy at 298.15 K (kcal/mol): -1334.764981265