Molecule SMILES: Cn1ncc(n1)CCO
Rotational constants A, B, C (GHz): 4.8436, 0.78505, 0.71809
Dipole moment mu (Debye): 1.7984
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1572.5538
Zero-point vibrational energy (Hartree): 0.148558
Internal energy at 0 K (Hartree): -435.271122
Internal energy at 298.15 K (Hartree): -435.261852
Enthalpy at 298.15 K (Hartree): -435.260907
Free energy at 298.15 K (Hartree): -435.306941
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1705.972950287
Atomization energy at 298.15 K (kcal/mol): -1716.153028794
Atomization enthalpy at 298.15 K (kcal/mol): -1726.228313298
Atomization free energy at 298.15 K (kcal/mol): -1584.95595711