Molecule SMILES: CC12CC1C=C1CCC21
Rotational constants A, B, C (GHz): 2.9667, 1.56228, 1.26189
Dipole moment mu (Debye): 0.4948
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1086.486
Zero-point vibrational energy (Hartree): 0.184023
Internal energy at 0 K (Hartree): -349.929345
Internal energy at 298.15 K (Hartree): -349.921599
Enthalpy at 298.15 K (Hartree): -349.920654
Free energy at 298.15 K (Hartree): -349.96099
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -2073.9931735891
Atomization energy at 298.15 K (kcal/mol): -2087.7977440801
Atomization enthalpy at 298.15 K (kcal/mol): -2099.652016599
Atomization free energy at 298.15 K (kcal/mol): -1931.480859617