Molecule SMILES: CCC1=CC(C)CC1
Rotational constants A, B, C (GHz): 4.64674, 1.15362, 1.00461
Dipole moment mu (Debye): 0.2689
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1270.9779
Zero-point vibrational energy (Hartree): 0.200729
Internal energy at 0 K (Hartree): -313.100019
Internal energy at 298.15 K (Hartree): -313.091115
Enthalpy at 298.15 K (Hartree): -313.090171
Free energy at 298.15 K (Hartree): -313.133534
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -2084.598075689
Atomization energy at 298.15 K (kcal/mol): -2098.5639159931
Atomization enthalpy at 298.15 K (kcal/mol): -2111.012439535
Atomization free energy at 298.15 K (kcal/mol): -1939.01536018