Molecule SMILES: OCCC1COC=NC1
Rotational constants A, B, C (GHz): 4.32717, 0.80202, 0.7039
Dipole moment mu (Debye): 2.7982
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1570.5302
Zero-point vibrational energy (Hartree): 0.17219
Internal energy at 0 K (Hartree): -440.29079
Internal energy at 298.15 K (Hartree): -440.281681
Enthalpy at 298.15 K (Hartree): -440.280737
Free energy at 298.15 K (Hartree): -440.325396
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1878.8472872241
Atomization energy at 298.15 K (kcal/mol): -1890.9061276771
Atomization enthalpy at 298.15 K (kcal/mol): -1902.1680317
Atomization free energy at 298.15 K (kcal/mol): -1744.058354024