Molecule SMILES: CCc1c(c[nH]n1)CO
Rotational constants A, B, C (GHz): 2.08911, 1.40877, 0.90018
Dipole moment mu (Debye): 1.8623
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1308.252
Zero-point vibrational energy (Hartree): 0.15988
Internal energy at 0 K (Hartree): -419.228803
Internal energy at 298.15 K (Hartree): -419.219307
Enthalpy at 298.15 K (Hartree): -419.218363
Free energy at 298.15 K (Hartree): -419.264522
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1828.02156826
Atomization energy at 298.15 K (kcal/mol): -1838.9490099861
Atomization enthalpy at 298.15 K (kcal/mol): -1849.617918004
Atomization free energy at 298.15 K (kcal/mol): -1700.5644502161