Molecule SMILES: c1cncc2c1CCO2
Rotational constants A, B, C (GHz): 3.78676, 1.56196, 1.1236
Dipole moment mu (Debye): 3.6651
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1030.5997
Zero-point vibrational energy (Hartree): 0.128453
Internal energy at 0 K (Hartree): -400.81669
Internal energy at 298.15 K (Hartree): -400.810109
Enthalpy at 298.15 K (Hartree): -400.809165
Free energy at 298.15 K (Hartree): -400.847908
Heat capacity at 298.15 K (cal/mol K): 25.704
Atomization energy at 0 K (kcal/mol): -1718.706362915
Atomization energy at 298.15 K (kcal/mol): -1728.7979626531
Atomization enthalpy at 298.15 K (kcal/mol): -1737.687882656
Atomization free energy at 298.15 K (kcal/mol): -1608.7893764391