Molecule SMILES: C1C=CC2OC=NC12
Rotational constants A, B, C (GHz): 3.98252, 2.37716, 1.7539
Dipole moment mu (Debye): 1.6762
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 743.1796
Zero-point vibrational energy (Hartree): 0.122393
Internal energy at 0 K (Hartree): -362.691228
Internal energy at 298.15 K (Hartree): -362.685403
Enthalpy at 298.15 K (Hartree): -362.684458
Free energy at 298.15 K (Hartree): -362.721236
Heat capacity at 298.15 K (cal/mol K): 22.867
Atomization energy at 0 K (kcal/mol): -1543.8258797051
Atomization energy at 298.15 K (kcal/mol): -1553.5026959941
Atomization enthalpy at 298.15 K (kcal/mol): -1561.799619992
Atomization free energy at 298.15 K (kcal/mol): -1442.276725744