Molecule SMILES: CC1=C2CC3C(CC1)C23
Rotational constants A, B, C (GHz): 2.61868, 1.89062, 1.34398
Dipole moment mu (Debye): 0.5831
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1026.9219
Zero-point vibrational energy (Hartree): 0.184463
Internal energy at 0 K (Hartree): -349.902141
Internal energy at 298.15 K (Hartree): -349.894577
Enthalpy at 298.15 K (Hartree): -349.893633
Free energy at 298.15 K (Hartree): -349.933586
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -2056.922418753
Atomization energy at 298.15 K (kcal/mol): -2070.8411958821
Atomization enthalpy at 298.15 K (kcal/mol): -2082.69609591
Atomization free energy at 298.15 K (kcal/mol): -1914.2846029811