Molecule SMILES: CCC1=CC(C)CCC1
Rotational constants A, B, C (GHz): 2.66763, 1.05616, 0.82658
Dipole moment mu (Debye): 0.2517
Isotropic polarizability alpha (Bohr^3): 96.45
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1532.4185
Zero-point vibrational energy (Hartree): 0.229997
Internal energy at 0 K (Hartree): -352.392752
Internal energy at 298.15 K (Hartree): -352.382914
Enthalpy at 298.15 K (Hartree): -352.381969
Free energy at 298.15 K (Hartree): -352.427444
Heat capacity at 298.15 K (cal/mol K): 37.797
Atomization energy at 0 K (kcal/mol): -2364.099996924
Atomization energy at 298.15 K (kcal/mol): -2380.1460295631
Atomization enthalpy at 298.15 K (kcal/mol): -2394.372286102
Atomization free energy at 298.15 K (kcal/mol): -2196.757779331