Molecule SMILES: CC1=CC=CC(=O)OC1
Rotational constants A, B, C (GHz): 3.20134, 1.31909, 1.00666
Dipole moment mu (Debye): 4.9431
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1172.1487
Zero-point vibrational energy (Hartree): 0.136738
Internal energy at 0 K (Hartree): -421.873087
Internal energy at 298.15 K (Hartree): -421.865118
Enthalpy at 298.15 K (Hartree): -421.864174
Free energy at 298.15 K (Hartree): -421.905643
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1766.0243065691
Atomization energy at 298.15 K (kcal/mol): -1776.1334765591
Atomization enthalpy at 298.15 K (kcal/mol): -1785.616392567
Atomization free energy at 298.15 K (kcal/mol): -1650.3135294961