Molecule SMILES: Cc1cc(c[nH]1)OC=O
Rotational constants A, B, C (GHz): 5.04161, 0.84943, 0.75191
Dipole moment mu (Debye): 5.8769
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1460.7949
Zero-point vibrational energy (Hartree): 0.123753
Internal energy at 0 K (Hartree): -437.944043
Internal energy at 298.15 K (Hartree): -437.935256
Enthalpy at 298.15 K (Hartree): -437.934312
Free energy at 298.15 K (Hartree): -437.979037
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1661.9456638291
Atomization energy at 298.15 K (kcal/mol): -1670.652351204
Atomization enthalpy at 298.15 K (kcal/mol): -1679.542271207
Atomization free energy at 298.15 K (kcal/mol): -1554.142127665