Molecule SMILES: CCc1c(cn[nH]1)CO
Rotational constants A, B, C (GHz): 1.75657, 1.69859, 0.96751
Dipole moment mu (Debye): 2.7455
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1254.9686
Zero-point vibrational energy (Hartree): 0.160441
Internal energy at 0 K (Hartree): -419.228682
Internal energy at 298.15 K (Hartree): -419.219344
Enthalpy at 298.15 K (Hartree): -419.2184
Free energy at 298.15 K (Hartree): -419.264114
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1827.9456396711
Atomization energy at 298.15 K (kcal/mol): -1838.972227819
Atomization enthalpy at 298.15 K (kcal/mol): -1849.641135837
Atomization free energy at 298.15 K (kcal/mol): -1700.3084265441