Molecule SMILES: c1c(c(no1)CCO)N
Rotational constants A, B, C (GHz): 3.14485, 1.02371, 0.81886
Dipole moment mu (Debye): 2.6694
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1360.2196
Zero-point vibrational energy (Hartree): 0.136297
Internal energy at 0 K (Hartree): -455.126366
Internal energy at 298.15 K (Hartree): -455.117408
Enthalpy at 298.15 K (Hartree): -455.116464
Free energy at 298.15 K (Hartree): -455.160665
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1627.408195978
Atomization energy at 298.15 K (kcal/mol): -1636.895504549
Atomization enthalpy at 298.15 K (kcal/mol): -1646.378420557
Atomization free energy at 298.15 K (kcal/mol): -1512.174953254