Molecule SMILES: C1c2c(onn2)OC=N1
Rotational constants A, B, C (GHz): 3.83509, 1.70407, 1.18842
Dipole moment mu (Debye): 2.7266
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 916.7092
Zero-point vibrational energy (Hartree): 0.078619
Internal energy at 0 K (Hartree): -468.781606
Internal energy at 298.15 K (Hartree): -468.774997
Enthalpy at 298.15 K (Hartree): -468.774053
Free energy at 298.15 K (Hartree): -468.812942
Heat capacity at 298.15 K (cal/mol K): 24.054
Atomization energy at 0 K (kcal/mol): -1263.149261622
Atomization energy at 298.15 K (kcal/mol): -1269.667197605
Atomization enthalpy at 298.15 K (kcal/mol): -1276.185133588
Atomization free energy at 298.15 K (kcal/mol): -1179.176007242