Molecule SMILES: c1c(nnnn1)CCO
Rotational constants A, B, C (GHz): 4.91671, 0.87787, 0.79453
Dipole moment mu (Debye): 4.0807
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0923
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1374.4519
Zero-point vibrational energy (Hartree): 0.111718
Internal energy at 0 K (Hartree): -450.063057
Internal energy at 298.15 K (Hartree): -450.054754
Enthalpy at 298.15 K (Hartree): -450.05381
Free energy at 298.15 K (Hartree): -450.097364
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1427.1487387721
Atomization energy at 298.15 K (kcal/mol): -1435.269332741
Atomization enthalpy at 298.15 K (kcal/mol): -1443.566256739
Atomization free energy at 298.15 K (kcal/mol): -1324.9312877261