Molecule SMILES: CC12CC(CCC1)C=C2
Rotational constants A, B, C (GHz): 2.53427, 1.72249, 1.44228
Dipole moment mu (Debye): 0.1962
Isotropic polarizability alpha (Bohr^3): 88.92
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1053.9531
Zero-point vibrational energy (Hartree): 0.209239
Internal energy at 0 K (Hartree): -351.187569
Internal energy at 298.15 K (Hartree): -351.179828
Enthalpy at 298.15 K (Hartree): -351.178884
Free energy at 298.15 K (Hartree): -351.218908
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -2235.688437691
Atomization energy at 298.15 K (kcal/mol): -2251.2732512151
Atomization enthalpy at 298.15 K (kcal/mol): -2264.314143253
Atomization free energy at 298.15 K (kcal/mol): -2079.6131441931