Molecule SMILES: CC12CC3(CCC13)C=C2
Rotational constants A, B, C (GHz): 3.08218, 1.56291, 1.445
Dipole moment mu (Debye): 0.2108
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1032.106
Zero-point vibrational energy (Hartree): 0.183182
Internal energy at 0 K (Hartree): -349.856096
Internal energy at 298.15 K (Hartree): -349.848591
Enthalpy at 298.15 K (Hartree): -349.847647
Free energy at 298.15 K (Hartree): -349.887215
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -2028.028766848
Atomization energy at 298.15 K (kcal/mol): -2041.9845670081
Atomization enthalpy at 298.15 K (kcal/mol): -2053.839467036
Atomization free energy at 298.15 K (kcal/mol): -1885.1863831421