Molecule SMILES: CN=C1COC(=N)CN1
Rotational constants A, B, C (GHz): 4.17074, 1.05796, 0.90045
Dipole moment mu (Debye): 2.1962
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1297.661
Zero-point vibrational energy (Hartree): 0.148595
Internal energy at 0 K (Hartree): -435.279638
Internal energy at 298.15 K (Hartree): -435.270774
Enthalpy at 298.15 K (Hartree): -435.269829
Free energy at 298.15 K (Hartree): -435.313557
Heat capacity at 298.15 K (cal/mol K): 32.245
Atomization energy at 0 K (kcal/mol): -1711.316816931
Atomization energy at 298.15 K (kcal/mol): -1721.751664092
Atomization enthalpy at 298.15 K (kcal/mol): -1731.826948596
Atomization free energy at 298.15 K (kcal/mol): -1589.107556654