Molecule SMILES: C1C2NCCOC=NC12
Rotational constants A, B, C (GHz): 2.60031, 1.79075, 1.19503
Dipole moment mu (Debye): 2.7874
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1049.3068
Zero-point vibrational energy (Hartree): 0.161695
Internal energy at 0 K (Hartree): -419.173585
Internal energy at 298.15 K (Hartree): -419.165987
Enthalpy at 298.15 K (Hartree): -419.165042
Free energy at 298.15 K (Hartree): -419.205334
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1793.371776298
Atomization energy at 298.15 K (kcal/mol): -1805.490230106
Atomization enthalpy at 298.15 K (kcal/mol): -1816.158510615
Atomization free energy at 298.15 K (kcal/mol): -1663.423447524