Molecule SMILES: c1c(nc[nH]1)CCO
Rotational constants A, B, C (GHz): 6.68968, 1.0446, 0.96243
Dipole moment mu (Debye): 3.7095
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1177.527
Zero-point vibrational energy (Hartree): 0.132451
Internal energy at 0 K (Hartree): -379.955648
Internal energy at 298.15 K (Hartree): -379.947929
Enthalpy at 298.15 K (Hartree): -379.946985
Free energy at 298.15 K (Hartree): -379.988494
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1560.8050182271
Atomization energy at 298.15 K (kcal/mol): -1570.1812577051
Atomization enthalpy at 298.15 K (kcal/mol): -1579.071805217
Atomization free energy at 298.15 K (kcal/mol): -1454.043147003