Molecule SMILES: Cc1cc(c([nH]1)O)NC
Rotational constants A, B, C (GHz): 2.36416, 1.30623, 0.85629
Dipole moment mu (Debye): 1.0018
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.1579
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1359.4691
Zero-point vibrational energy (Hartree): 0.158561
Internal energy at 0 K (Hartree): -419.231032
Internal energy at 298.15 K (Hartree): -419.220946
Enthalpy at 298.15 K (Hartree): -419.220002
Free energy at 298.15 K (Hartree): -419.266382
Heat capacity at 298.15 K (cal/mol K): 36.215
Atomization energy at 0 K (kcal/mol): -1829.4202858211
Atomization energy at 298.15 K (kcal/mol): -1839.977497237
Atomization enthalpy at 298.15 K (kcal/mol): -1850.646405255
Atomization free energy at 298.15 K (kcal/mol): -1701.731616956