Molecule SMILES: C1CC23CC(CC12)C=C3
Rotational constants A, B, C (GHz): 3.0208, 1.82344, 1.52821
Dipole moment mu (Debye): 0.2758
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 958.9901
Zero-point vibrational energy (Hartree): 0.186776
Internal energy at 0 K (Hartree): -349.943394
Internal energy at 298.15 K (Hartree): -349.93681
Enthalpy at 298.15 K (Hartree): -349.935866
Free energy at 298.15 K (Hartree): -349.973724
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -2082.8090475301
Atomization energy at 298.15 K (kcal/mol): -2097.3427834791
Atomization enthalpy at 298.15 K (kcal/mol): -2109.197683507
Atomization free energy at 298.15 K (kcal/mol): -1939.4715592231