Molecule SMILES: CC1=CC=C(O1)C1CN1
Rotational constants A, B, C (GHz): 3.66951, 1.13462, 0.9297
Dipole moment mu (Debye): 1.9752
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1278.6515
Zero-point vibrational energy (Hartree): 0.148658
Internal energy at 0 K (Hartree): -401.960434
Internal energy at 298.15 K (Hartree): -401.952138
Enthalpy at 298.15 K (Hartree): -401.951194
Free energy at 298.15 K (Hartree): -401.993883
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1808.5643966971
Atomization energy at 298.15 K (kcal/mol): -1819.3569239881
Atomization enthalpy at 298.15 K (kcal/mol): -1829.432836001
Atomization free energy at 298.15 K (kcal/mol): -1686.676421028