Molecule SMILES: CN=C1OCCN1C=N
Rotational constants A, B, C (GHz): 2.5513, 1.3869, 0.9166
Dipole moment mu (Debye): 1.6981
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1263.3951
Zero-point vibrational energy (Hartree): 0.148961
Internal energy at 0 K (Hartree): -435.290353
Internal energy at 298.15 K (Hartree): -435.281301
Enthalpy at 298.15 K (Hartree): -435.280357
Free energy at 298.15 K (Hartree): -435.325009
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1718.040575866
Atomization energy at 298.15 K (kcal/mol): -1728.357451335
Atomization enthalpy at 298.15 K (kcal/mol): -1738.433363348
Atomization free energy at 298.15 K (kcal/mol): -1596.293789722