Molecule SMILES: OC1(C#N)C2OC=NC12
Rotational constants A, B, C (GHz): 4.10815, 1.29044, 1.26209
Dipole moment mu (Debye): 3.674
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 975.2835
Zero-point vibrational energy (Hartree): 0.089586
Internal energy at 0 K (Hartree): -452.732903
Internal energy at 298.15 K (Hartree): -452.725656
Enthalpy at 298.15 K (Hartree): -452.724712
Free energy at 298.15 K (Hartree): -452.7646
Heat capacity at 298.15 K (cal/mol K): 26.99
Atomization energy at 0 K (kcal/mol): -1381.1918621391
Atomization energy at 298.15 K (kcal/mol): -1388.1986276331
Atomization enthalpy at 298.15 K (kcal/mol): -1395.309559621
Atomization free energy at 298.15 K (kcal/mol): -1291.067764541