Molecule SMILES: CC1=CC=CCOC1=O
Rotational constants A, B, C (GHz): 2.56025, 1.65973, 1.11495
Dipole moment mu (Debye): 4.2044
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1089.3116
Zero-point vibrational energy (Hartree): 0.136677
Internal energy at 0 K (Hartree): -421.87177
Internal energy at 298.15 K (Hartree): -421.863766
Enthalpy at 298.15 K (Hartree): -421.862822
Free energy at 298.15 K (Hartree): -421.904322
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1765.1978772161
Atomization energy at 298.15 K (kcal/mol): -1775.2850843911
Atomization enthalpy at 298.15 K (kcal/mol): -1784.768000399
Atomization free energy at 298.15 K (kcal/mol): -1649.4845901071