Molecule SMILES: N=C1OCC2=CN=CN12
Rotational constants A, B, C (GHz): 3.40935, 1.75571, 1.16745
Dipole moment mu (Debye): 3.2787
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 962.2622
Zero-point vibrational energy (Hartree): 0.104991
Internal energy at 0 K (Hartree): -432.914595
Internal energy at 298.15 K (Hartree): -432.908181
Enthalpy at 298.15 K (Hartree): -432.907237
Free energy at 298.15 K (Hartree): -432.945586
Heat capacity at 298.15 K (cal/mol K): 24.559
Atomization energy at 0 K (kcal/mol): -1482.9342888721
Atomization energy at 298.15 K (kcal/mol): -1491.3523221071
Atomization enthalpy at 298.15 K (kcal/mol): -1499.0562501
Atomization free energy at 298.15 K (kcal/mol): -1385.629605787