Molecule SMILES: C1C2C=C3CC4C(C12)C34
Rotational constants A, B, C (GHz): 3.26921, 1.81937, 1.50904
Dipole moment mu (Debye): 0.7381
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 929.9413
Zero-point vibrational energy (Hartree): 0.162135
Internal energy at 0 K (Hartree): -348.663606
Internal energy at 298.15 K (Hartree): -348.657204
Enthalpy at 298.15 K (Hartree): -348.656259
Free energy at 298.15 K (Hartree): -348.69388
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1907.5821793521
Atomization energy at 298.15 K (kcal/mol): -1920.4530164511
Atomization enthalpy at 298.15 K (kcal/mol): -1931.12129696
Atomization free energy at 298.15 K (kcal/mol): -1777.580512313