Molecule SMILES: CCc1c(nc[nH]1)CO
Rotational constants A, B, C (GHz): 1.79003, 1.67818, 0.96037
Dipole moment mu (Debye): 3.7723
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1258.1637
Zero-point vibrational energy (Hartree): 0.160559
Internal energy at 0 K (Hartree): -419.249541
Internal energy at 298.15 K (Hartree): -419.240318
Enthalpy at 298.15 K (Hartree): -419.239374
Free energy at 298.15 K (Hartree): -419.284284
Heat capacity at 298.15 K (cal/mol K): 33.471
Atomization energy at 0 K (kcal/mol): -1841.0348499021
Atomization energy at 298.15 K (kcal/mol): -1852.1336015851
Atomization enthalpy at 298.15 K (kcal/mol): -1862.802509603
Atomization free energy at 298.15 K (kcal/mol): -1712.9652830741