Molecule SMILES: NC12COC1COC2=N
Rotational constants A, B, C (GHz): 2.28539, 1.93385, 1.42178
Dipole moment mu (Debye): 1.2925
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 960.6793
Zero-point vibrational energy (Hartree): 0.137954
Internal energy at 0 K (Hartree): -455.134959
Internal energy at 298.15 K (Hartree): -455.127273
Enthalpy at 298.15 K (Hartree): -455.126329
Free energy at 298.15 K (Hartree): -455.16711
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1632.800380815
Atomization energy at 298.15 K (kcal/mol): -1643.085880834
Atomization enthalpy at 298.15 K (kcal/mol): -1652.568796842
Atomization free energy at 298.15 K (kcal/mol): -1516.219248759