Molecule SMILES: CC1=CC23CC(C2)C3C1
Rotational constants A, B, C (GHz): 4.09269, 1.27122, 1.1695
Dipole moment mu (Debye): 0.5462
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1149.2357
Zero-point vibrational energy (Hartree): 0.184564
Internal energy at 0 K (Hartree): -349.896584
Internal energy at 298.15 K (Hartree): -349.889184
Enthalpy at 298.15 K (Hartree): -349.88824
Free energy at 298.15 K (Hartree): -349.927948
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -2053.4353512401
Atomization energy at 298.15 K (kcal/mol): -2067.4570398451
Atomization enthalpy at 298.15 K (kcal/mol): -2079.311939873
Atomization free energy at 298.15 K (kcal/mol): -1910.7467072391