Molecule SMILES: CC12CC=C3CCC1C23
Rotational constants A, B, C (GHz): 3.05325, 1.7001, 1.34313
Dipole moment mu (Debye): 0.5879
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1033.7731
Zero-point vibrational energy (Hartree): 0.184864
Internal energy at 0 K (Hartree): -349.926413
Internal energy at 298.15 K (Hartree): -349.919
Enthalpy at 298.15 K (Hartree): -349.918055
Free energy at 298.15 K (Hartree): -349.957575
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -2072.1533172011
Atomization energy at 298.15 K (kcal/mol): -2086.1668481891
Atomization enthalpy at 298.15 K (kcal/mol): -2098.021120708
Atomization free energy at 298.15 K (kcal/mol): -1929.3379163821