Molecule SMILES: CCc1cc(n[nH]1)CO
Rotational constants A, B, C (GHz): 3.83168, 0.87186, 0.78203
Dipole moment mu (Debye): 3.4886
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1514.6861
Zero-point vibrational energy (Hartree): 0.160305
Internal energy at 0 K (Hartree): -419.233106
Internal energy at 298.15 K (Hartree): -419.223694
Enthalpy at 298.15 K (Hartree): -419.22275
Free energy at 298.15 K (Hartree): -419.269011
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1830.7217394871
Atomization energy at 298.15 K (kcal/mol): -1841.7018919691
Atomization enthalpy at 298.15 K (kcal/mol): -1852.3707999871
Atomization free energy at 298.15 K (kcal/mol): -1703.381338117