Molecule SMILES: Cc1c(c(no1)OC)N
Rotational constants A, B, C (GHz): 3.23105, 1.25567, 0.9172
Dipole moment mu (Debye): 2.387
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1257.2676
Zero-point vibrational energy (Hartree): 0.135015
Internal energy at 0 K (Hartree): -455.134677
Internal energy at 298.15 K (Hartree): -455.125122
Enthalpy at 298.15 K (Hartree): -455.124177
Free energy at 298.15 K (Hartree): -455.169529
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1632.6234232771
Atomization energy at 298.15 K (kcal/mol): -1641.736108975
Atomization enthalpy at 298.15 K (kcal/mol): -1651.218397474
Atomization free energy at 298.15 K (kcal/mol): -1517.7371930301