Molecule SMILES: CNc1cc[nH]c1OC
Rotational constants A, B, C (GHz): 2.10639, 1.55319, 0.94622
Dipole moment mu (Debye): 0.8635
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.1634
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1263.619
Zero-point vibrational energy (Hartree): 0.159511
Internal energy at 0 K (Hartree): -419.213242
Internal energy at 298.15 K (Hartree): -419.203664
Enthalpy at 298.15 K (Hartree): -419.20272
Free energy at 298.15 K (Hartree): -419.248225
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -1818.256900711
Atomization energy at 298.15 K (kcal/mol): -1829.132886699
Atomization enthalpy at 298.15 K (kcal/mol): -1839.801794717
Atomization free energy at 298.15 K (kcal/mol): -1690.337936043