Molecule SMILES: OC1CC2(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.65418, 1.58057, 1.21775
Dipole moment mu (Debye): 1.3575
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1022.8441
Zero-point vibrational energy (Hartree): 0.123663
Internal energy at 0 K (Hartree): -474.995772
Internal energy at 298.15 K (Hartree): -474.987715
Enthalpy at 298.15 K (Hartree): -474.986771
Free energy at 298.15 K (Hartree): -475.02831
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1557.7302241271
Atomization energy at 298.15 K (kcal/mol): -1566.894365563
Atomization enthalpy at 298.15 K (kcal/mol): -1575.784285566
Atomization free energy at 298.15 K (kcal/mol): -1448.129502187