Molecule SMILES: CC1C2CC3C1(C)C23C
Rotational constants A, B, C (GHz): 2.264, 1.67121, 1.30071
Dipole moment mu (Debye): 0.4538
Isotropic polarizability alpha (Bohr^3): 90
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1139.7085
Zero-point vibrational energy (Hartree): 0.205222
Internal energy at 0 K (Hartree): -351.124151
Internal energy at 298.15 K (Hartree): -351.114896
Enthalpy at 298.15 K (Hartree): -351.113952
Free energy at 298.15 K (Hartree): -351.157317
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -2195.893071929
Atomization energy at 298.15 K (kcal/mol): -2210.5278368271
Atomization enthalpy at 298.15 K (kcal/mol): -2223.568728865
Atomization free energy at 298.15 K (kcal/mol): -2040.964237374