Molecule SMILES: c1nc([nH]n1)CCO
Rotational constants A, B, C (GHz): 6.97612, 1.05882, 0.97868
Dipole moment mu (Debye): 2.0273
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1145.3497
Zero-point vibrational energy (Hartree): 0.121274
Internal energy at 0 K (Hartree): -396.002313
Internal energy at 298.15 K (Hartree): -395.994776
Enthalpy at 298.15 K (Hartree): -395.993831
Free energy at 298.15 K (Hartree): -396.035405
Heat capacity at 298.15 K (cal/mol K): 26.345
Atomization energy at 0 K (kcal/mol): -1441.483554368
Atomization energy at 298.15 K (kcal/mol): -1450.084820231
Atomization enthalpy at 298.15 K (kcal/mol): -1458.381744229
Atomization free energy at 298.15 K (kcal/mol): -1341.253424325