Molecule SMILES: c1c[nH]c(c1CCO)N
Rotational constants A, B, C (GHz): 2.84278, 1.25906, 0.95297
Dipole moment mu (Debye): 0.8507
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.1747
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1246.4438
Zero-point vibrational energy (Hartree): 0.160944
Internal energy at 0 K (Hartree): -419.236766
Internal energy at 298.15 K (Hartree): -419.227637
Enthalpy at 298.15 K (Hartree): -419.226693
Free energy at 298.15 K (Hartree): -419.270658
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1833.018422427
Atomization energy at 298.15 K (kcal/mol): -1844.1761599561
Atomization enthalpy at 298.15 K (kcal/mol): -1854.845067974
Atomization free energy at 298.15 K (kcal/mol): -1704.41484544