Molecule SMILES: CCc1cc(c(o1)C)C
Rotational constants A, B, C (GHz): 3.04457, 1.07748, 0.84961
Dipole moment mu (Debye): 0.3621
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1451.1966
Zero-point vibrational energy (Hartree): 0.181134
Internal energy at 0 K (Hartree): -387.147632
Internal energy at 298.15 K (Hartree): -387.137548
Enthalpy at 298.15 K (Hartree): -387.136604
Free energy at 298.15 K (Hartree): -387.18311
Heat capacity at 298.15 K (cal/mol K): 36.187
Atomization energy at 0 K (kcal/mol): -2074.2943779091
Atomization energy at 298.15 K (kcal/mol): -2086.6312048491
Atomization enthalpy at 298.15 K (kcal/mol): -2098.486104877
Atomization free energy at 298.15 K (kcal/mol): -1933.9312822621