Molecule SMILES: Cc1ccc([nH]1)OC=O
Rotational constants A, B, C (GHz): 5.59243, 0.84025, 0.75539
Dipole moment mu (Debye): 3.6934
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1459.5727
Zero-point vibrational energy (Hartree): 0.123791
Internal energy at 0 K (Hartree): -437.945444
Internal energy at 298.15 K (Hartree): -437.936779
Enthalpy at 298.15 K (Hartree): -437.935835
Free energy at 298.15 K (Hartree): -437.979523
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1662.8248039381
Atomization energy at 298.15 K (kcal/mol): -1671.6080474111
Atomization enthalpy at 298.15 K (kcal/mol): -1680.497967414
Atomization free energy at 298.15 K (kcal/mol): -1554.447097039