Molecule SMILES: C1C2COCOC=NC12
Rotational constants A, B, C (GHz): 2.59306, 1.79981, 1.1921
Dipole moment mu (Debye): 1.0329
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1030.475
Zero-point vibrational energy (Hartree): 0.149448
Internal energy at 0 K (Hartree): -439.058213
Internal energy at 298.15 K (Hartree): -439.050781
Enthalpy at 298.15 K (Hartree): -439.049837
Free energy at 298.15 K (Hartree): -439.089931
Heat capacity at 298.15 K (cal/mol K): 29.293
Atomization energy at 0 K (kcal/mol): -1733.2457464451
Atomization energy at 298.15 K (kcal/mol): -1744.579814003
Atomization enthalpy at 298.15 K (kcal/mol): -1754.6557260161
Atomization free energy at 298.15 K (kcal/mol): -1610.015529025