Molecule SMILES: CCC1CC=CC11CC1
Rotational constants A, B, C (GHz): 2.26269, 1.45546, 0.98914
Dipole moment mu (Debye): 0.1985
Isotropic polarizability alpha (Bohr^3): 91.71
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1292.7529
Zero-point vibrational energy (Hartree): 0.206515
Internal energy at 0 K (Hartree): -351.161403
Internal energy at 298.15 K (Hartree): -351.152421
Enthalpy at 298.15 K (Hartree): -351.151477
Free energy at 298.15 K (Hartree): -351.195024
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -2219.2690371971
Atomization energy at 298.15 K (kcal/mol): -2234.0751120521
Atomization enthalpy at 298.15 K (kcal/mol): -2247.11600409
Atomization free energy at 298.15 K (kcal/mol): -2064.625719237