Molecule SMILES: CCC12CC1CC=CC2
Rotational constants A, B, C (GHz): 2.63458, 1.30381, 1.17004
Dipole moment mu (Debye): 0.2428
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1222.3228
Zero-point vibrational energy (Hartree): 0.207434
Internal energy at 0 K (Hartree): -351.168662
Internal energy at 298.15 K (Hartree): -351.159928
Enthalpy at 298.15 K (Hartree): -351.158984
Free energy at 298.15 K (Hartree): -351.201763
Heat capacity at 298.15 K (cal/mol K): 34.736
Atomization energy at 0 K (kcal/mol): -2223.824125028
Atomization energy at 298.15 K (kcal/mol): -2238.7858221151
Atomization enthalpy at 298.15 K (kcal/mol): -2251.826714153
Atomization free energy at 298.15 K (kcal/mol): -2068.8545023881