Molecule SMILES: Cc1c(nc[nH]1)CCO
Rotational constants A, B, C (GHz): 3.02284, 0.99012, 0.79019
Dipole moment mu (Debye): 3.8134
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1444.8587
Zero-point vibrational energy (Hartree): 0.160063
Internal energy at 0 K (Hartree): -419.251029
Internal energy at 298.15 K (Hartree): -419.241623
Enthalpy at 298.15 K (Hartree): -419.240678
Free energy at 298.15 K (Hartree): -419.286191
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -1841.9685832941
Atomization energy at 298.15 K (kcal/mol): -1852.9525008301
Atomization enthalpy at 298.15 K (kcal/mol): -1863.6207813391
Atomization free energy at 298.15 K (kcal/mol): -1714.161942737