Molecule SMILES: CC12C=CC3C1CCC23
Rotational constants A, B, C (GHz): 2.61775, 1.99999, 1.51565
Dipole moment mu (Debye): 0.291
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 968.1775
Zero-point vibrational energy (Hartree): 0.185087
Internal energy at 0 K (Hartree): -349.944023
Internal energy at 298.15 K (Hartree): -349.936823
Enthalpy at 298.15 K (Hartree): -349.935879
Free energy at 298.15 K (Hartree): -349.974932
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -2083.2037506911
Atomization energy at 298.15 K (kcal/mol): -2097.3509410961
Atomization enthalpy at 298.15 K (kcal/mol): -2109.205841124
Atomization free energy at 298.15 K (kcal/mol): -1940.2295900951