Molecule SMILES: CC1=CC2CC2C1(C)C
Rotational constants A, B, C (GHz): 2.17922, 1.67595, 1.31343
Dipole moment mu (Debye): 0.2128
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1133.6429
Zero-point vibrational energy (Hartree): 0.205307
Internal energy at 0 K (Hartree): -351.168625
Internal energy at 298.15 K (Hartree): -351.159359
Enthalpy at 298.15 K (Hartree): -351.158415
Free energy at 298.15 K (Hartree): -351.201638
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -2223.8009071951
Atomization energy at 298.15 K (kcal/mol): -2238.4287694941
Atomization enthalpy at 298.15 K (kcal/mol): -2251.469661532
Atomization free energy at 298.15 K (kcal/mol): -2068.7760637631