Molecule SMILES: ON=C1CC2OC=NC12
Rotational constants A, B, C (GHz): 4.11571, 1.19698, 1.04758
Dipole moment mu (Debye): 1.7938
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1105.946
Zero-point vibrational energy (Hartree): 0.113417
Internal energy at 0 K (Hartree): -453.896946
Internal energy at 298.15 K (Hartree): -453.889667
Enthalpy at 298.15 K (Hartree): -453.888723
Free energy at 298.15 K (Hartree): -453.929129
Heat capacity at 298.15 K (cal/mol K): 27.557
Atomization energy at 0 K (kcal/mol): -1483.7877011121
Atomization energy at 298.15 K (kcal/mol): -1492.551491806
Atomization enthalpy at 298.15 K (kcal/mol): -1500.848415804
Atomization free energy at 298.15 K (kcal/mol): -1380.597611116