Molecule SMILES: Cc1cc(oc1)NC
Rotational constants A, B, C (GHz): 6.60103, 1.23754, 1.07047
Dipole moment mu (Debye): 1.4289
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1121.5928
Zero-point vibrational energy (Hartree): 0.142296
Internal energy at 0 K (Hartree): -363.889257
Internal energy at 298.15 K (Hartree): -363.880918
Enthalpy at 298.15 K (Hartree): -363.879974
Free energy at 298.15 K (Hartree): -363.922291
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1667.748239552
Atomization energy at 298.15 K (kcal/mol): -1677.6246037031
Atomization enthalpy at 298.15 K (kcal/mol): -1687.10814722
Atomization free energy at 298.15 K (kcal/mol): -1554.726966053