Molecule SMILES: CCn1cc(cc1O)N
Rotational constants A, B, C (GHz): 2.83671, 1.2123, 0.91488
Dipole moment mu (Debye): 1.1823
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.1603
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1304.7812
Zero-point vibrational energy (Hartree): 0.159269
Internal energy at 0 K (Hartree): -419.234354
Internal energy at 298.15 K (Hartree): -419.224608
Enthalpy at 298.15 K (Hartree): -419.223664
Free energy at 298.15 K (Hartree): -419.269103
Heat capacity at 298.15 K (cal/mol K): 36.003
Atomization energy at 0 K (kcal/mol): -1831.504870719
Atomization energy at 298.15 K (kcal/mol): -1842.275435195
Atomization enthalpy at 298.15 K (kcal/mol): -1852.944343213
Atomization free energy at 298.15 K (kcal/mol): -1703.439068945