Molecule SMILES: c1cn(cc1N)CCO
Rotational constants A, B, C (GHz): 4.68882, 0.78337, 0.71437
Dipole moment mu (Debye): 2.6724
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1581.3264
Zero-point vibrational energy (Hartree): 0.159972
Internal energy at 0 K (Hartree): -419.223677
Internal energy at 298.15 K (Hartree): -419.214126
Enthalpy at 298.15 K (Hartree): -419.213182
Free energy at 298.15 K (Hartree): -419.258861
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1824.804957126
Atomization energy at 298.15 K (kcal/mol): -1835.6978858571
Atomization enthalpy at 298.15 K (kcal/mol): -1846.366793875
Atomization free energy at 298.15 K (kcal/mol): -1697.012121767