Molecule SMILES: CCC12C(C)C1CC2C
Rotational constants A, B, C (GHz): 1.91395, 1.3858, 1.22616
Dipole moment mu (Debye): 0.2231
Isotropic polarizability alpha (Bohr^3): 92.89
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1280.8094
Zero-point vibrational energy (Hartree): 0.228228
Internal energy at 0 K (Hartree): -352.339936
Internal energy at 298.15 K (Hartree): -352.329726
Enthalpy at 298.15 K (Hartree): -352.328782
Free energy at 298.15 K (Hartree): -352.374598
Heat capacity at 298.15 K (cal/mol K): 39.06
Atomization energy at 0 K (kcal/mol): -2330.9574815801
Atomization energy at 298.15 K (kcal/mol): -2346.7700808711
Atomization enthalpy at 298.15 K (kcal/mol): -2360.996964919
Atomization free energy at 298.15 K (kcal/mol): -2163.596438717