Molecule SMILES: CCc1cc([nH]c1)CO
Rotational constants A, B, C (GHz): 4.86087, 0.81144, 0.73511
Dipole moment mu (Debye): 2.1083
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1587.7444
Zero-point vibrational energy (Hartree): 0.171432
Internal energy at 0 K (Hartree): -403.186919
Internal energy at 298.15 K (Hartree): -403.177358
Enthalpy at 298.15 K (Hartree): -403.176413
Free energy at 298.15 K (Hartree): -403.222115
Heat capacity at 298.15 K (cal/mol K): 34.926
Atomization energy at 0 K (kcal/mol): -1950.343152648
Atomization energy at 298.15 K (kcal/mol): -1962.1189865421
Atomization enthalpy at 298.15 K (kcal/mol): -1973.380263056
Atomization free energy at 298.15 K (kcal/mol): -1816.18047343