Molecule SMILES: CN=C1OCCNC1=N
Rotational constants A, B, C (GHz): 2.53314, 1.54289, 0.99177
Dipole moment mu (Debye): 4.1726
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1186.9854
Zero-point vibrational energy (Hartree): 0.14941
Internal energy at 0 K (Hartree): -435.282771
Internal energy at 298.15 K (Hartree): -435.274021
Enthalpy at 298.15 K (Hartree): -435.273077
Free energy at 298.15 K (Hartree): -435.317266
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1713.2828026281
Atomization energy at 298.15 K (kcal/mol): -1723.789185815
Atomization enthalpy at 298.15 K (kcal/mol): -1733.865097828
Atomization free energy at 298.15 K (kcal/mol): -1591.434987535