Molecule SMILES: CNC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.26176, 1.96943, 1.41522
Dipole moment mu (Debye): 1.7208
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 895.2766
Zero-point vibrational energy (Hartree): 0.130683
Internal energy at 0 K (Hartree): -379.876401
Internal energy at 298.15 K (Hartree): -379.868823
Enthalpy at 298.15 K (Hartree): -379.867879
Free energy at 298.15 K (Hartree): -379.908354
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1511.076812504
Atomization energy at 298.15 K (kcal/mol): -1520.5415307511
Atomization enthalpy at 298.15 K (kcal/mol): -1529.432078263
Atomization free energy at 298.15 K (kcal/mol): -1403.754575743