Molecule SMILES: CC1=CC(=NC)OCC1
Rotational constants A, B, C (GHz): 3.41175, 1.111, 0.86604
Dipole moment mu (Debye): 3.2502
Isotropic polarizability alpha (Bohr^3): 90.2
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1379.0851
Zero-point vibrational energy (Hartree): 0.170891
Internal energy at 0 K (Hartree): -403.180108
Internal energy at 298.15 K (Hartree): -403.170863
Enthalpy at 298.15 K (Hartree): -403.169918
Free energy at 298.15 K (Hartree): -403.214543
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1946.069188849
Atomization energy at 298.15 K (kcal/mol): -1958.043315587
Atomization enthalpy at 298.15 K (kcal/mol): -1969.304592101
Atomization free energy at 298.15 K (kcal/mol): -1811.428975282