Molecule SMILES: CCCn1ccnc1O
Rotational constants A, B, C (GHz): 3.29927, 1.05385, 0.85532
Dipole moment mu (Debye): 2.6216
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1381.5427
Zero-point vibrational energy (Hartree): 0.160398
Internal energy at 0 K (Hartree): -419.2558
Internal energy at 298.15 K (Hartree): -419.246756
Enthalpy at 298.15 K (Hartree): -419.245812
Free energy at 298.15 K (Hartree): -419.290565
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1844.9624287331
Atomization energy at 298.15 K (kcal/mol): -1856.1735045271
Atomization enthalpy at 298.15 K (kcal/mol): -1866.842412545
Atomization free energy at 298.15 K (kcal/mol): -1716.9066671031