Molecule SMILES: Cn1cncc1CCO
Rotational constants A, B, C (GHz): 3.20547, 1.0087, 0.81963
Dipole moment mu (Debye): 2.6301
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1396.0657
Zero-point vibrational energy (Hartree): 0.160241
Internal energy at 0 K (Hartree): -419.239539
Internal energy at 298.15 K (Hartree): -419.230196
Enthalpy at 298.15 K (Hartree): -419.229251
Free energy at 298.15 K (Hartree): -419.274683
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1834.758504884
Atomization energy at 298.15 K (kcal/mol): -1845.781955487
Atomization enthalpy at 298.15 K (kcal/mol): -1856.450235996
Atomization free energy at 298.15 K (kcal/mol): -1706.940569165