Molecule SMILES: c1c(c[nH]c1CCO)N
Rotational constants A, B, C (GHz): 5.09357, 0.73666, 0.68194
Dipole moment mu (Debye): 2.7279
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1645.0229
Zero-point vibrational energy (Hartree): 0.160008
Internal energy at 0 K (Hartree): -419.231375
Internal energy at 298.15 K (Hartree): -419.221669
Enthalpy at 298.15 K (Hartree): -419.220725
Free energy at 298.15 K (Hartree): -419.266613
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -1829.635521408
Atomization energy at 298.15 K (kcal/mol): -1840.4311862441
Atomization enthalpy at 298.15 K (kcal/mol): -1851.100094262
Atomization free energy at 298.15 K (kcal/mol): -1701.876571535