Molecule SMILES: OC1CC2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.64514, 1.43348, 1.20735
Dipole moment mu (Debye): 1.0003
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1053.5213
Zero-point vibrational energy (Hartree): 0.160906
Internal energy at 0 K (Hartree): -385.820832
Internal energy at 298.15 K (Hartree): -385.813601
Enthalpy at 298.15 K (Hartree): -385.812656
Free energy at 298.15 K (Hartree): -385.852
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1869.567056623
Atomization energy at 298.15 K (kcal/mol): -1881.9170612521
Atomization enthalpy at 298.15 K (kcal/mol): -1892.585341761
Atomization free energy at 298.15 K (kcal/mol): -1739.870358958