Molecule SMILES: CCC1(C)C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.3304, 1.32374, 1.28665
Dipole moment mu (Debye): 0.248
Isotropic polarizability alpha (Bohr^3): 92.94
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3581
Electronic spatial extent r2 (Bohr^2): 1232.5209
Zero-point vibrational energy (Hartree): 0.228365
Internal energy at 0 K (Hartree): -352.314753
Internal energy at 298.15 K (Hartree): -352.304951
Enthalpy at 298.15 K (Hartree): -352.304007
Free energy at 298.15 K (Hartree): -352.348726
Heat capacity at 298.15 K (cal/mol K): 38.614
Atomization energy at 0 K (kcal/mol): -2315.154922433
Atomization energy at 298.15 K (kcal/mol): -2331.2235453961
Atomization enthalpy at 298.15 K (kcal/mol): -2345.450429444
Atomization free energy at 298.15 K (kcal/mol): -2147.3615258691