Molecule SMILES: CC1=CC2NC1C1OC21
Rotational constants A, B, C (GHz): 3.38829, 1.56676, 1.42351
Dipole moment mu (Debye): 3.3613
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 973.3364
Zero-point vibrational energy (Hartree): 0.149872
Internal energy at 0 K (Hartree): -401.908524
Internal energy at 298.15 K (Hartree): -401.901609
Enthalpy at 298.15 K (Hartree): -401.900665
Free energy at 298.15 K (Hartree): -401.939537
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1775.990404507
Atomization energy at 298.15 K (kcal/mol): -1787.6495217271
Atomization enthalpy at 298.15 K (kcal/mol): -1797.72543374
Atomization free energy at 298.15 K (kcal/mol): -1652.573816914