Molecule SMILES: Cc1cc(oc1O)NC
Rotational constants A, B, C (GHz): 3.31588, 1.11579, 0.86131
Dipole moment mu (Debye): 2.4296
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1351.3354
Zero-point vibrational energy (Hartree): 0.146315
Internal energy at 0 K (Hartree): -439.108083
Internal energy at 298.15 K (Hartree): -439.098337
Enthalpy at 298.15 K (Hartree): -439.097393
Free energy at 298.15 K (Hartree): -439.143081
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -1764.5396202751
Atomization energy at 298.15 K (kcal/mol): -1774.4216320071
Atomization enthalpy at 298.15 K (kcal/mol): -1784.49754402
Atomization free energy at 298.15 K (kcal/mol): -1643.367632375