Molecule SMILES: OC1COC2C1OC2=N
Rotational constants A, B, C (GHz): 3.59709, 1.38936, 1.19003
Dipole moment mu (Debye): 2.9726
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1027.4423
Zero-point vibrational energy (Hartree): 0.12517
Internal energy at 0 K (Hartree): -475.011337
Internal energy at 298.15 K (Hartree): -475.003778
Enthalpy at 298.15 K (Hartree): -475.002834
Free energy at 298.15 K (Hartree): -475.043556
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1567.4974017121
Atomization energy at 298.15 K (kcal/mol): -1576.97404263
Atomization enthalpy at 298.15 K (kcal/mol): -1585.863962633
Atomization free energy at 298.15 K (kcal/mol): -1457.696504401