Molecule SMILES: c1c(cn[nH]1)CCO
Rotational constants A, B, C (GHz): 6.75459, 1.01237, 0.9416
Dipole moment mu (Debye): 2.2791
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1197.2513
Zero-point vibrational energy (Hartree): 0.132446
Internal energy at 0 K (Hartree): -379.93514
Internal energy at 298.15 K (Hartree): -379.92734
Enthalpy at 298.15 K (Hartree): -379.926396
Free energy at 298.15 K (Hartree): -379.968347
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1547.936063655
Atomization energy at 298.15 K (kcal/mol): -1557.2614749041
Atomization enthalpy at 298.15 K (kcal/mol): -1566.152022416
Atomization free energy at 298.15 K (kcal/mol): -1441.4007231801