Molecule SMILES: Cc1cc(n(c1O)C)N
Rotational constants A, B, C (GHz): 2.44056, 1.53219, 0.95684
Dipole moment mu (Debye): 0.4456
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.1647
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1232.2972
Zero-point vibrational energy (Hartree): 0.158139
Internal energy at 0 K (Hartree): -419.238552
Internal energy at 298.15 K (Hartree): -419.228063
Enthalpy at 298.15 K (Hartree): -419.227119
Free energy at 298.15 K (Hartree): -419.274502
Heat capacity at 298.15 K (cal/mol K): 36.768
Atomization energy at 0 K (kcal/mol): -1834.139153501
Atomization energy at 298.15 K (kcal/mol): -1844.4434787901
Atomization enthalpy at 298.15 K (kcal/mol): -1855.112386808
Atomization free energy at 298.15 K (kcal/mol): -1706.826990036