Molecule SMILES: Cc1cc([nH]c1)OC=O
Rotational constants A, B, C (GHz): 4.98387, 0.85992, 0.75471
Dipole moment mu (Debye): 3.3838
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1456.1535
Zero-point vibrational energy (Hartree): 0.123778
Internal energy at 0 K (Hartree): -437.943351
Internal energy at 298.15 K (Hartree): -437.934676
Enthalpy at 298.15 K (Hartree): -437.933732
Free energy at 298.15 K (Hartree): -437.97738
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1661.5114276011
Atomization energy at 298.15 K (kcal/mol): -1670.2883959841
Atomization enthalpy at 298.15 K (kcal/mol): -1679.178315987
Atomization free energy at 298.15 K (kcal/mol): -1553.102345252