Molecule SMILES: CC1C=CC=CC(C)=C1
Rotational constants A, B, C (GHz): 2.32853, 1.52801, 1.1542
Dipole moment mu (Debye): 0.2357
Isotropic polarizability alpha (Bohr^3): 94.13
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1182.9891
Zero-point vibrational energy (Hartree): 0.183576
Internal energy at 0 K (Hartree): -349.982469
Internal energy at 298.15 K (Hartree): -349.973679
Enthalpy at 298.15 K (Hartree): -349.972735
Free energy at 298.15 K (Hartree): -350.015368
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -2107.328961705
Atomization energy at 298.15 K (kcal/mol): -2120.4784128001
Atomization enthalpy at 298.15 K (kcal/mol): -2132.333312828
Atomization free energy at 298.15 K (kcal/mol): -1965.6035440191