Molecule SMILES: CCC1C2CC(C)=CC12
Rotational constants A, B, C (GHz): 2.58193, 1.20179, 1.05276
Dipole moment mu (Debye): 0.3207
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1317.312
Zero-point vibrational energy (Hartree): 0.20622
Internal energy at 0 K (Hartree): -351.167999
Internal energy at 298.15 K (Hartree): -351.158774
Enthalpy at 298.15 K (Hartree): -351.157829
Free energy at 298.15 K (Hartree): -351.20194
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -2223.4080865611
Atomization energy at 298.15 K (kcal/mol): -2238.0616767291
Atomization enthalpy at 298.15 K (kcal/mol): -2251.101941258
Atomization free energy at 298.15 K (kcal/mol): -2068.965571481