Molecule SMILES: c1cocc1N
Rotational constants A, B, C (GHz): 9.15078, 3.49098, 2.53565
Dipole moment mu (Debye): 1.7218
Isotropic polarizability alpha (Bohr^3): 47.62
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 483.7409
Zero-point vibrational energy (Hartree): 0.086736
Internal energy at 0 K (Hartree): -285.306999
Internal energy at 298.15 K (Hartree): -285.301863
Enthalpy at 298.15 K (Hartree): -285.300919
Free energy at 298.15 K (Hartree): -285.33518
Heat capacity at 298.15 K (cal/mol K): 19.259
Atomization energy at 0 K (kcal/mol): -1110.757445954
Atomization energy at 298.15 K (kcal/mol): -1117.31114995
Atomization enthalpy at 298.15 K (kcal/mol): -1123.237972455
Atomization free energy at 298.15 K (kcal/mol): -1039.687031632