Molecule SMILES: CC1=CC(O)C2NC12
Rotational constants A, B, C (GHz): 3.59164, 1.8778, 1.43875
Dipole moment mu (Debye): 2.7985
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 900.0686
Zero-point vibrational energy (Hartree): 0.143366
Internal energy at 0 K (Hartree): -363.844317
Internal energy at 298.15 K (Hartree): -363.837024
Enthalpy at 298.15 K (Hartree): -363.83608
Free energy at 298.15 K (Hartree): -363.87558
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1639.547985092
Atomization energy at 298.15 K (kcal/mol): -1650.080723657
Atomization enthalpy at 298.15 K (kcal/mol): -1659.564267174
Atomization free energy at 298.15 K (kcal/mol): -1525.4153931541