Molecule SMILES: CC1=CCC2C3CC3C12
Rotational constants A, B, C (GHz): 2.64677, 1.71052, 1.31682
Dipole moment mu (Debye): 0.3302
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1059.9268
Zero-point vibrational energy (Hartree): 0.184562
Internal energy at 0 K (Hartree): -349.943032
Internal energy at 298.15 K (Hartree): -349.935365
Enthalpy at 298.15 K (Hartree): -349.934421
Free energy at 298.15 K (Hartree): -349.974811
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -2082.5818892721
Atomization energy at 298.15 K (kcal/mol): -2096.4360329741
Atomization enthalpy at 298.15 K (kcal/mol): -2108.290933002
Atomization free energy at 298.15 K (kcal/mol): -1940.153661506