Molecule SMILES: C1OC2=NCCCOC12
Rotational constants A, B, C (GHz): 2.77073, 1.69778, 1.14545
Dipole moment mu (Debye): 2.6466
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1058.3893
Zero-point vibrational energy (Hartree): 0.149929
Internal energy at 0 K (Hartree): -439.069505
Internal energy at 298.15 K (Hartree): -439.061945
Enthalpy at 298.15 K (Hartree): -439.061001
Free energy at 298.15 K (Hartree): -439.101888
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1740.331578073
Atomization energy at 298.15 K (kcal/mol): -1751.585324479
Atomization enthalpy at 298.15 K (kcal/mol): -1761.661236492
Atomization free energy at 298.15 K (kcal/mol): -1617.518654138