Molecule SMILES: CCc1[nH]c(cn1)CO
Rotational constants A, B, C (GHz): 3.19246, 0.98282, 0.81655
Dipole moment mu (Debye): 1.9958
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1447.88
Zero-point vibrational energy (Hartree): 0.160446
Internal energy at 0 K (Hartree): -419.252638
Internal energy at 298.15 K (Hartree): -419.243337
Enthalpy at 298.15 K (Hartree): -419.242393
Free energy at 298.15 K (Hartree): -419.288131
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1842.978245275
Atomization energy at 298.15 K (kcal/mol): -1854.0280512561
Atomization enthalpy at 298.15 K (kcal/mol): -1864.696959274
Atomization free energy at 298.15 K (kcal/mol): -1715.3793101971