Molecule SMILES: CCc1ccc([nH]1)CO
Rotational constants A, B, C (GHz): 2.93133, 1.01138, 0.80882
Dipole moment mu (Debye): 1.0515
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1466.8961
Zero-point vibrational energy (Hartree): 0.171708
Internal energy at 0 K (Hartree): -403.191253
Internal energy at 298.15 K (Hartree): -403.181766
Enthalpy at 298.15 K (Hartree): -403.180822
Free energy at 298.15 K (Hartree): -403.226665
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1953.0627766541
Atomization energy at 298.15 K (kcal/mol): -1964.8850462141
Atomization enthalpy at 298.15 K (kcal/mol): -1976.146950237
Atomization free energy at 298.15 K (kcal/mol): -1819.0356393801