Molecule SMILES: O=C1CC2OC=NCC12
Rotational constants A, B, C (GHz): 2.75137, 1.683, 1.2938
Dipole moment mu (Debye): 3.2645
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 979.2564
Zero-point vibrational energy (Hartree): 0.125458
Internal energy at 0 K (Hartree): -437.900557
Internal energy at 298.15 K (Hartree): -437.89327
Enthalpy at 298.15 K (Hartree): -437.892326
Free energy at 298.15 K (Hartree): -437.932961
Heat capacity at 298.15 K (cal/mol K): 27.459
Atomization energy at 0 K (kcal/mol): -1634.6578074551
Atomization energy at 298.15 K (kcal/mol): -1644.30575833
Atomization enthalpy at 298.15 K (kcal/mol): -1653.195678333
Atomization free energy at 298.15 K (kcal/mol): -1525.229022981