Molecule SMILES: CC12C3CC11C=CC2C31
Rotational constants A, B, C (GHz): 2.63882, 2.10315, 1.76446
Dipole moment mu (Debye): 0.2483
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 889.8559
Zero-point vibrational energy (Hartree): 0.160283
Internal energy at 0 K (Hartree): -348.654791
Internal energy at 298.15 K (Hartree): -348.647992
Enthalpy at 298.15 K (Hartree): -348.647047
Free energy at 298.15 K (Hartree): -348.685299
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1902.050687517
Atomization energy at 298.15 K (kcal/mol): -1914.6724035431
Atomization enthalpy at 298.15 K (kcal/mol): -1925.340684052
Atomization free energy at 298.15 K (kcal/mol): -1772.195857584