Molecule SMILES: CC1=CC=C(N1)C1CO1
Rotational constants A, B, C (GHz): 5.19753, 0.92614, 0.83303
Dipole moment mu (Debye): 3.1023
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1395.1715
Zero-point vibrational energy (Hartree): 0.148021
Internal energy at 0 K (Hartree): -401.966976
Internal energy at 298.15 K (Hartree): -401.958377
Enthalpy at 298.15 K (Hartree): -401.957433
Free energy at 298.15 K (Hartree): -402.001043
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -1812.669560575
Atomization energy at 298.15 K (kcal/mol): -1823.271952639
Atomization enthalpy at 298.15 K (kcal/mol): -1833.347864652
Atomization free energy at 298.15 K (kcal/mol): -1691.169385468