Molecule SMILES: Cn1ccnc1CCO
Rotational constants A, B, C (GHz): 3.16218, 1.03765, 0.83529
Dipole moment mu (Debye): 2.507
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1380.3299
Zero-point vibrational energy (Hartree): 0.160131
Internal energy at 0 K (Hartree): -419.241419
Internal energy at 298.15 K (Hartree): -419.232025
Enthalpy at 298.15 K (Hartree): -419.231081
Free energy at 298.15 K (Hartree): -419.276945
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1835.938221804
Atomization energy at 298.15 K (kcal/mol): -1846.9296694481
Atomization enthalpy at 298.15 K (kcal/mol): -1857.598577466
Atomization free energy at 298.15 K (kcal/mol): -1708.359994523