Molecule SMILES: CCc1c[nH]cc1CO
Rotational constants A, B, C (GHz): 1.98295, 1.43853, 0.89055
Dipole moment mu (Debye): 0.6205
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1333.7568
Zero-point vibrational energy (Hartree): 0.171127
Internal energy at 0 K (Hartree): -403.183041
Internal energy at 298.15 K (Hartree): -403.173345
Enthalpy at 298.15 K (Hartree): -403.172401
Free energy at 298.15 K (Hartree): -403.218391
Heat capacity at 298.15 K (cal/mol K): 35.274
Atomization energy at 0 K (kcal/mol): -1947.909672746
Atomization energy at 298.15 K (kcal/mol): -1959.600792925
Atomization enthalpy at 298.15 K (kcal/mol): -1970.862696948
Atomization free energy at 298.15 K (kcal/mol): -1813.843629914