Molecule SMILES: CNC12C(N)C1OC2=N
Rotational constants A, B, C (GHz): 2.106, 1.61322, 1.21599
Dipole moment mu (Debye): 1.0012
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1107.0997
Zero-point vibrational energy (Hartree): 0.147948
Internal energy at 0 K (Hartree): -435.21218
Internal energy at 298.15 K (Hartree): -435.203261
Enthalpy at 298.15 K (Hartree): -435.202317
Free energy at 298.15 K (Hartree): -435.245757
Heat capacity at 298.15 K (cal/mol K): 33.342
Atomization energy at 0 K (kcal/mol): -1668.986314809
Atomization energy at 298.15 K (kcal/mol): -1679.386648975
Atomization enthalpy at 298.15 K (kcal/mol): -1689.462560988
Atomization free energy at 298.15 K (kcal/mol): -1546.562446454