Molecule SMILES: CCc1c([nH]cn1)CO
Rotational constants A, B, C (GHz): 2.41771, 1.26402, 0.88779
Dipole moment mu (Debye): 3.8039
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1330.4564
Zero-point vibrational energy (Hartree): 0.160243
Internal energy at 0 K (Hartree): -419.248631
Internal energy at 298.15 K (Hartree): -419.239348
Enthalpy at 298.15 K (Hartree): -419.238404
Free energy at 298.15 K (Hartree): -419.28359
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1840.4638167121
Atomization energy at 298.15 K (kcal/mol): -1851.5249178551
Atomization enthalpy at 298.15 K (kcal/mol): -1862.1938258731
Atomization free energy at 298.15 K (kcal/mol): -1712.5297918281