Molecule SMILES: c1cncc2c1OCC2
Rotational constants A, B, C (GHz): 3.7884, 1.56074, 1.12228
Dipole moment mu (Debye): 2.8872
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1030.8863
Zero-point vibrational energy (Hartree): 0.128646
Internal energy at 0 K (Hartree): -400.820326
Internal energy at 298.15 K (Hartree): -400.813719
Enthalpy at 298.15 K (Hartree): -400.812774
Free energy at 298.15 K (Hartree): -400.851716
Heat capacity at 298.15 K (cal/mol K): 25.627
Atomization energy at 0 K (kcal/mol): -1720.9879856391
Atomization energy at 298.15 K (kcal/mol): -1731.0632701431
Atomization enthalpy at 298.15 K (kcal/mol): -1739.952562637
Atomization free energy at 298.15 K (kcal/mol): -1611.178930711