Molecule SMILES: OCC1CC2C1OC2=N
Rotational constants A, B, C (GHz): 3.40136, 1.08691, 1.05158
Dipole moment mu (Debye): 2.366
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1207.3943
Zero-point vibrational energy (Hartree): 0.148164
Internal energy at 0 K (Hartree): -439.059712
Internal energy at 298.15 K (Hartree): -439.05145
Enthalpy at 298.15 K (Hartree): -439.050506
Free energy at 298.15 K (Hartree): -439.093102
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1734.1863824361
Atomization energy at 298.15 K (kcal/mol): -1744.9996175241
Atomization enthalpy at 298.15 K (kcal/mol): -1755.075529537
Atomization free energy at 298.15 K (kcal/mol): -1612.005360064