Molecule SMILES: CC1CC=CC(C)C=C1
Rotational constants A, B, C (GHz): 2.82883, 1.19835, 0.93773
Dipole moment mu (Debye): 0.0545
Isotropic polarizability alpha (Bohr^3): 94.24
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1363.2428
Zero-point vibrational energy (Hartree): 0.206752
Internal energy at 0 K (Hartree): -351.169528
Internal energy at 298.15 K (Hartree): -351.160238
Enthalpy at 298.15 K (Hartree): -351.159294
Free energy at 298.15 K (Hartree): -351.203822
Heat capacity at 298.15 K (cal/mol K): 36.003
Atomization energy at 0 K (kcal/mol): -2224.3675478221
Atomization energy at 298.15 K (kcal/mol): -2238.9803499051
Atomization enthalpy at 298.15 K (kcal/mol): -2252.021241943
Atomization free energy at 298.15 K (kcal/mol): -2070.1465434191