Molecule SMILES: CCc1coccc1=O
Rotational constants A, B, C (GHz): 2.82547, 1.41568, 1.01433
Dipole moment mu (Debye): 3.314
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1166.9079
Zero-point vibrational energy (Hartree): 0.13704
Internal energy at 0 K (Hartree): -421.881357
Internal energy at 298.15 K (Hartree): -421.873288
Enthalpy at 298.15 K (Hartree): -421.872344
Free energy at 298.15 K (Hartree): -421.914231
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1771.2138059991
Atomization energy at 298.15 K (kcal/mol): -1781.260225089
Atomization enthalpy at 298.15 K (kcal/mol): -1790.743141097
Atomization free energy at 298.15 K (kcal/mol): -1655.702576788