Molecule SMILES: N1C2C3OC=NC2C13
Rotational constants A, B, C (GHz): 4.77117, 2.40969, 1.95333
Dipole moment mu (Debye): 2.1816
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 677.2938
Zero-point vibrational energy (Hartree): 0.111161
Internal energy at 0 K (Hartree): -378.659553
Internal energy at 298.15 K (Hartree): -378.654419
Enthalpy at 298.15 K (Hartree): -378.653474
Free energy at 298.15 K (Hartree): -378.688557
Heat capacity at 298.15 K (cal/mol K): 21.167
Atomization energy at 0 K (kcal/mol): -1375.345360786
Atomization energy at 298.15 K (kcal/mol): -1384.566605541
Atomization enthalpy at 298.15 K (kcal/mol): -1392.270533534
Atomization free energy at 298.15 K (kcal/mol): -1279.543561756