Molecule SMILES: C1C2OC3=C(C=CN3)C12
Rotational constants A, B, C (GHz): 4.05844, 1.59971, 1.25107
Dipole moment mu (Debye): 0.6788
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 969.377
Zero-point vibrational energy (Hartree): 0.127424
Internal energy at 0 K (Hartree): -400.75172
Internal energy at 298.15 K (Hartree): -400.74517
Enthalpy at 298.15 K (Hartree): -400.744226
Free energy at 298.15 K (Hartree): -400.782333
Heat capacity at 298.15 K (cal/mol K): 27.129
Atomization energy at 0 K (kcal/mol): -1677.937103185
Atomization energy at 298.15 K (kcal/mol): -1688.048155702
Atomization enthalpy at 298.15 K (kcal/mol): -1696.938075705
Atomization free energy at 298.15 K (kcal/mol): -1567.640473764