Molecule SMILES: c1cncc2c1COC2
Rotational constants A, B, C (GHz): 3.84431, 1.50554, 1.09752
Dipole moment mu (Debye): 1.2274
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1042.3482
Zero-point vibrational energy (Hartree): 0.128111
Internal energy at 0 K (Hartree): -400.80865
Internal energy at 298.15 K (Hartree): -400.801917
Enthalpy at 298.15 K (Hartree): -400.800972
Free energy at 298.15 K (Hartree): -400.840373
Heat capacity at 298.15 K (cal/mol K): 25.631
Atomization energy at 0 K (kcal/mol): -1713.6611905551
Atomization energy at 298.15 K (kcal/mol): -1723.6574089251
Atomization enthalpy at 298.15 K (kcal/mol): -1732.546701419
Atomization free energy at 298.15 K (kcal/mol): -1604.0610961241