Molecule SMILES: Cc1c([nH]nn1)CCO
Rotational constants A, B, C (GHz): 3.08217, 0.99346, 0.79978
Dipole moment mu (Debye): 4.2702
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1411.9451
Zero-point vibrational energy (Hartree): 0.14779
Internal energy at 0 K (Hartree): -435.26974
Internal energy at 298.15 K (Hartree): -435.260308
Enthalpy at 298.15 K (Hartree): -435.259364
Free energy at 298.15 K (Hartree): -435.305572
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1705.1057328491
Atomization energy at 298.15 K (kcal/mol): -1715.1841548981
Atomization enthalpy at 298.15 K (kcal/mol): -1725.2600669111
Atomization free energy at 298.15 K (kcal/mol): -1584.096897289