Molecule SMILES: c1cc(ncc1O)N
Rotational constants A, B, C (GHz): 5.75745, 1.53198, 1.21145
Dipole moment mu (Debye): 2.9834
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 929.9678
Zero-point vibrational energy (Hartree): 0.109523
Internal energy at 0 K (Hartree): -378.784242
Internal energy at 298.15 K (Hartree): -378.777417
Enthalpy at 298.15 K (Hartree): -378.776473
Free energy at 298.15 K (Hartree): -378.814822
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1453.588830487
Atomization energy at 298.15 K (kcal/mol): -1461.748957523
Atomization enthalpy at 298.15 K (kcal/mol): -1469.453513025
Atomization free energy at 298.15 K (kcal/mol): -1358.775985641