Molecule SMILES: CC12CC3C(CC13)C=C2
Rotational constants A, B, C (GHz): 2.76327, 1.80571, 1.64061
Dipole moment mu (Debye): 0.2056
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 963.071
Zero-point vibrational energy (Hartree): 0.184968
Internal energy at 0 K (Hartree): -349.933107
Internal energy at 298.15 K (Hartree): -349.926028
Enthalpy at 298.15 K (Hartree): -349.925084
Free energy at 298.15 K (Hartree): -349.963814
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -2076.3538624471
Atomization energy at 298.15 K (kcal/mol): -2090.576981441
Atomization enthalpy at 298.15 K (kcal/mol): -2102.431881469
Atomization free energy at 298.15 K (kcal/mol): -1933.2529450331