Molecule SMILES: Cc1ccn(c1)CCO
Rotational constants A, B, C (GHz): 4.61779, 0.77973, 0.71271
Dipole moment mu (Debye): 1.8399
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1623.2211
Zero-point vibrational energy (Hartree): 0.170887
Internal energy at 0 K (Hartree): -403.180369
Internal energy at 298.15 K (Hartree): -403.17067
Enthalpy at 298.15 K (Hartree): -403.169725
Free energy at 298.15 K (Hartree): -403.215883
Heat capacity at 298.15 K (cal/mol K): 34.782
Atomization energy at 0 K (kcal/mol): -1946.232968698
Atomization energy at 298.15 K (kcal/mol): -1957.92220635
Atomization enthalpy at 298.15 K (kcal/mol): -1969.1834828641
Atomization free energy at 298.15 K (kcal/mol): -1812.2698373421