Molecule SMILES: Cc1c([nH]cn1)CCO
Rotational constants A, B, C (GHz): 3.0542, 0.9892, 0.79365
Dipole moment mu (Debye): 3.3552
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1438.6051
Zero-point vibrational energy (Hartree): 0.159751
Internal energy at 0 K (Hartree): -419.249535
Internal energy at 298.15 K (Hartree): -419.239998
Enthalpy at 298.15 K (Hartree): -419.239054
Free energy at 298.15 K (Hartree): -419.284998
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1841.031084848
Atomization energy at 298.15 K (kcal/mol): -1851.9327987051
Atomization enthalpy at 298.15 K (kcal/mol): -1862.6017067231
Atomization free energy at 298.15 K (kcal/mol): -1713.4133245