Molecule SMILES: C1C2OC=NC12
Rotational constants A, B, C (GHz): 7.07853, 5.03226, 3.55918
Dipole moment mu (Debye): 1.5227
Isotropic polarizability alpha (Bohr^3): 45.26
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 400.9456
Zero-point vibrational energy (Hartree): 0.086946
Internal energy at 0 K (Hartree): -285.279992
Internal energy at 298.15 K (Hartree): -285.275658
Enthalpy at 298.15 K (Hartree): -285.274714
Free energy at 298.15 K (Hartree): -285.307405
Heat capacity at 298.15 K (cal/mol K): 16.529
Atomization energy at 0 K (kcal/mol): -1093.810310391
Atomization energy at 298.15 K (kcal/mol): -1100.867276605
Atomization enthalpy at 298.15 K (kcal/mol): -1106.79409911
Atomization free energy at 298.15 K (kcal/mol): -1022.257969157