Molecule SMILES: C1C2OCC3=C2N1C=C3
Rotational constants A, B, C (GHz): 3.09583, 2.22824, 1.4828
Dipole moment mu (Debye): 1.1129
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 855.6265
Zero-point vibrational energy (Hartree): 0.127486
Internal energy at 0 K (Hartree): -400.687348
Internal energy at 298.15 K (Hartree): -400.68117
Enthalpy at 298.15 K (Hartree): -400.680226
Free energy at 298.15 K (Hartree): -400.717679
Heat capacity at 298.15 K (cal/mol K): 25.296
Atomization energy at 0 K (kcal/mol): -1637.5430938371
Atomization energy at 298.15 K (kcal/mol): -1647.887579702
Atomization enthalpy at 298.15 K (kcal/mol): -1656.777499705
Atomization free energy at 298.15 K (kcal/mol): -1527.069506878