Molecule SMILES: CCC12CCC1C2(C)C
Rotational constants A, B, C (GHz): 1.95945, 1.53696, 1.16364
Dipole moment mu (Debye): 0.217
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1262.1183
Zero-point vibrational energy (Hartree): 0.22816
Internal energy at 0 K (Hartree): -352.341325
Internal energy at 298.15 K (Hartree): -352.331264
Enthalpy at 298.15 K (Hartree): -352.330319
Free energy at 298.15 K (Hartree): -352.375595
Heat capacity at 298.15 K (cal/mol K): 39.165
Atomization energy at 0 K (kcal/mol): -2331.829091581
Atomization energy at 298.15 K (kcal/mol): -2347.7351897131
Atomization enthalpy at 298.15 K (kcal/mol): -2361.961446252
Atomization free energy at 298.15 K (kcal/mol): -2164.22206519