Molecule SMILES: Cc1cncn1CCO
Rotational constants A, B, C (GHz): 3.07358, 1.05774, 0.84363
Dipole moment mu (Debye): 3.8273
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1367.2135
Zero-point vibrational energy (Hartree): 0.160011
Internal energy at 0 K (Hartree): -419.241406
Internal energy at 298.15 K (Hartree): -419.232097
Enthalpy at 298.15 K (Hartree): -419.231153
Free energy at 298.15 K (Hartree): -419.276227
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1835.930064187
Atomization energy at 298.15 K (kcal/mol): -1846.974850096
Atomization enthalpy at 298.15 K (kcal/mol): -1857.643758114
Atomization free energy at 298.15 K (kcal/mol): -1707.909443061