Molecule SMILES: CCC1CC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.4927, 1.36729, 1.07469
Dipole moment mu (Debye): 0.118
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3657
Electronic spatial extent r2 (Bohr^2): 1280.4559
Zero-point vibrational energy (Hartree): 0.230498
Internal energy at 0 K (Hartree): -352.362965
Internal energy at 298.15 K (Hartree): -352.353908
Enthalpy at 298.15 K (Hartree): -352.352964
Free energy at 298.15 K (Hartree): -352.396196
Heat capacity at 298.15 K (cal/mol K): 36.451
Atomization energy at 0 K (kcal/mol): -2345.408386341
Atomization energy at 298.15 K (kcal/mol): -2361.9445035091
Atomization enthalpy at 298.15 K (kcal/mol): -2376.171387557
Atomization free energy at 298.15 K (kcal/mol): -2177.149378099