Molecule SMILES: c1c(ncnn1)CCO
Rotational constants A, B, C (GHz): 4.88689, 0.87247, 0.78801
Dipole moment mu (Debye): 2.8626
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1399.5481
Zero-point vibrational energy (Hartree): 0.125492
Internal energy at 0 K (Hartree): -434.069534
Internal energy at 298.15 K (Hartree): -434.061386
Enthalpy at 298.15 K (Hartree): -434.060442
Free energy at 298.15 K (Hartree): -434.103486
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1579.817285909
Atomization energy at 298.15 K (kcal/mol): -1588.9243240261
Atomization enthalpy at 298.15 K (kcal/mol): -1597.8142440291
Atomization free energy at 298.15 K (kcal/mol): -1470.9996952011