Molecule SMILES: Cc1cccn1CCO
Rotational constants A, B, C (GHz): 3.02438, 1.06107, 0.84367
Dipole moment mu (Debye): 1.9776
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1387.9141
Zero-point vibrational energy (Hartree): 0.171159
Internal energy at 0 K (Hartree): -403.181106
Internal energy at 298.15 K (Hartree): -403.171612
Enthalpy at 298.15 K (Hartree): -403.170668
Free energy at 298.15 K (Hartree): -403.215967
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -1946.695442831
Atomization energy at 298.15 K (kcal/mol): -1958.513319828
Atomization enthalpy at 298.15 K (kcal/mol): -1969.775223851
Atomization free energy at 298.15 K (kcal/mol): -1812.322548098