Molecule SMILES: Cc1cc(n(c1N)C)O
Rotational constants A, B, C (GHz): 2.45093, 1.52757, 0.9571
Dipole moment mu (Debye): 0.2858
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.1692
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1228.1903
Zero-point vibrational energy (Hartree): 0.158378
Internal energy at 0 K (Hartree): -419.239691
Internal energy at 298.15 K (Hartree): -419.229432
Enthalpy at 298.15 K (Hartree): -419.228488
Free energy at 298.15 K (Hartree): -419.274831
Heat capacity at 298.15 K (cal/mol K): 36.74
Atomization energy at 0 K (kcal/mol): -1834.853886252
Atomization energy at 298.15 K (kcal/mol): -1845.302538611
Atomization enthalpy at 298.15 K (kcal/mol): -1855.971446629
Atomization free energy at 298.15 K (kcal/mol): -1707.033440497