Molecule SMILES: CCC1=C(C)C2CC2C1
Rotational constants A, B, C (GHz): 2.56942, 1.2989, 0.96281
Dipole moment mu (Debye): 0.1351
Isotropic polarizability alpha (Bohr^3): 93.02
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1333.5989
Zero-point vibrational energy (Hartree): 0.206043
Internal energy at 0 K (Hartree): -351.171439
Internal energy at 298.15 K (Hartree): -351.162073
Enthalpy at 298.15 K (Hartree): -351.161128
Free energy at 298.15 K (Hartree): -351.205633
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -2225.5667175211
Atomization energy at 298.15 K (kcal/mol): -2240.1318289201
Atomization enthalpy at 298.15 K (kcal/mol): -2253.172093449
Atomization free energy at 298.15 K (kcal/mol): -2071.282962218