Molecule SMILES: CNc1cc(no1)OC
Rotational constants A, B, C (GHz): 6.37707, 0.87481, 0.77884
Dipole moment mu (Debye): 2.6876
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1453.2836
Zero-point vibrational energy (Hartree): 0.135606
Internal energy at 0 K (Hartree): -455.129885
Internal energy at 298.15 K (Hartree): -455.120771
Enthalpy at 298.15 K (Hartree): -455.119827
Free energy at 298.15 K (Hartree): -455.164094
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1629.6164001491
Atomization energy at 298.15 K (kcal/mol): -1639.005817316
Atomization enthalpy at 298.15 K (kcal/mol): -1648.488733324
Atomization free energy at 298.15 K (kcal/mol): -1514.326681615