Molecule SMILES: Cc1cc(c(o1)C)NC
Rotational constants A, B, C (GHz): 2.39829, 1.29284, 0.86566
Dipole moment mu (Debye): 1.1226
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1382.2043
Zero-point vibrational energy (Hartree): 0.169722
Internal energy at 0 K (Hartree): -403.183244
Internal energy at 298.15 K (Hartree): -403.173151
Enthalpy at 298.15 K (Hartree): -403.172207
Free energy at 298.15 K (Hartree): -403.218983
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1948.037057073
Atomization energy at 298.15 K (kcal/mol): -1959.4790561791
Atomization enthalpy at 298.15 K (kcal/mol): -1970.740960202
Atomization free energy at 298.15 K (kcal/mol): -1814.215115242