Molecule SMILES: CC1CC2CC2C=C1C
Rotational constants A, B, C (GHz): 2.65267, 1.41415, 1.01319
Dipole moment mu (Debye): 0.3773
Isotropic polarizability alpha (Bohr^3): 92.18
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1263.455
Zero-point vibrational energy (Hartree): 0.207138
Internal energy at 0 K (Hartree): -351.167626
Internal energy at 298.15 K (Hartree): -351.158827
Enthalpy at 298.15 K (Hartree): -351.157882
Free energy at 298.15 K (Hartree): -351.200649
Heat capacity at 298.15 K (cal/mol K): 35.277
Atomization energy at 0 K (kcal/mol): -2223.174025704
Atomization energy at 298.15 K (kcal/mol): -2238.0949347061
Atomization enthalpy at 298.15 K (kcal/mol): -2251.135199235
Atomization free energy at 298.15 K (kcal/mol): -2068.1554573621