Molecule SMILES: CC1CC2(C)C3CC1C23
Rotational constants A, B, C (GHz): 2.86159, 1.53376, 1.21798
Dipole moment mu (Debye): 0.2351
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1140.5737
Zero-point vibrational energy (Hartree): 0.20755
Internal energy at 0 K (Hartree): -351.149787
Internal energy at 298.15 K (Hartree): -351.141584
Enthalpy at 298.15 K (Hartree): -351.14064
Free energy at 298.15 K (Hartree): -351.18177
Heat capacity at 298.15 K (cal/mol K): 33.924
Atomization energy at 0 K (kcal/mol): -2211.979892653
Atomization energy at 298.15 K (kcal/mol): -2227.2747970191
Atomization enthalpy at 298.15 K (kcal/mol): -2240.315689057
Atomization free energy at 298.15 K (kcal/mol): -2056.308714951