Molecule SMILES: CC1C2C3CC=C1C23C
Rotational constants A, B, C (GHz): 2.52947, 1.71338, 1.34241
Dipole moment mu (Debye): 0.8126
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1073.1854
Zero-point vibrational energy (Hartree): 0.182161
Internal energy at 0 K (Hartree): -349.866492
Internal energy at 298.15 K (Hartree): -349.858248
Enthalpy at 298.15 K (Hartree): -349.857304
Free energy at 298.15 K (Hartree): -349.898604
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -2034.552350412
Atomization energy at 298.15 K (kcal/mol): -2048.0444214211
Atomization enthalpy at 298.15 K (kcal/mol): -2059.899321449
Atomization free energy at 298.15 K (kcal/mol): -1892.333083143