Molecule SMILES: C1C2COC=NCC12
Rotational constants A, B, C (GHz): 3.45932, 2.23286, 1.52141
Dipole moment mu (Debye): 2.3534
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 834.4953
Zero-point vibrational energy (Hartree): 0.14537
Internal energy at 0 K (Hartree): -363.850842
Internal energy at 298.15 K (Hartree): -363.844264
Enthalpy at 298.15 K (Hartree): -363.84332
Free energy at 298.15 K (Hartree): -363.881369
Heat capacity at 298.15 K (cal/mol K): 25.957
Atomization energy at 0 K (kcal/mol): -1643.6424813171
Atomization energy at 298.15 K (kcal/mol): -1654.623888817
Atomization enthalpy at 298.15 K (kcal/mol): -1664.107432334
Atomization free energy at 298.15 K (kcal/mol): -1529.048042755