Molecule SMILES: CC12CC(C1)CC=CC2
Rotational constants A, B, C (GHz): 2.64764, 1.6312, 1.22944
Dipole moment mu (Debye): 0.1616
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1122.7037
Zero-point vibrational energy (Hartree): 0.208046
Internal energy at 0 K (Hartree): -351.168158
Internal energy at 298.15 K (Hartree): -351.160041
Enthalpy at 298.15 K (Hartree): -351.159097
Free energy at 298.15 K (Hartree): -351.200015
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -2223.507860492
Atomization energy at 298.15 K (kcal/mol): -2238.8567306321
Atomization enthalpy at 298.15 K (kcal/mol): -2251.89762267
Atomization free energy at 298.15 K (kcal/mol): -2067.7576166561