Molecule SMILES: OC1CC2OC1OC2=N
Rotational constants A, B, C (GHz): 2.68352, 1.70326, 1.53046
Dipole moment mu (Debye): 1.0585
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 920.7802
Zero-point vibrational energy (Hartree): 0.126742
Internal energy at 0 K (Hartree): -475.036177
Internal energy at 298.15 K (Hartree): -475.029321
Enthalpy at 298.15 K (Hartree): -475.028377
Free energy at 298.15 K (Hartree): -475.067394
Heat capacity at 298.15 K (cal/mol K): 27.557
Atomization energy at 0 K (kcal/mol): -1583.0847252721
Atomization energy at 298.15 K (kcal/mol): -1593.002505017
Atomization enthalpy at 298.15 K (kcal/mol): -1601.89242502
Atomization free energy at 298.15 K (kcal/mol): -1472.655063943