Molecule SMILES: C1OCC2C=CC3C1N23
Rotational constants A, B, C (GHz): 2.90112, 1.97108, 1.59889
Dipole moment mu (Debye): 1.8673
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 887.6316
Zero-point vibrational energy (Hartree): 0.151378
Internal energy at 0 K (Hartree): -401.921144
Internal energy at 298.15 K (Hartree): -401.914628
Enthalpy at 298.15 K (Hartree): -401.913684
Free energy at 298.15 K (Hartree): -401.951862
Heat capacity at 298.15 K (cal/mol K): 26.89
Atomization energy at 0 K (kcal/mol): -1783.9095680871
Atomization energy at 298.15 K (kcal/mol): -1795.8190613981
Atomization enthalpy at 298.15 K (kcal/mol): -1805.894973411
Atomization free energy at 298.15 K (kcal/mol): -1660.3078653391