Molecule SMILES: CCC1=CC2CCC1C2
Rotational constants A, B, C (GHz): 3.28503, 1.18709, 1.14488
Dipole moment mu (Debye): 0.2741
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1240.786
Zero-point vibrational energy (Hartree): 0.208928
Internal energy at 0 K (Hartree): -351.179631
Internal energy at 298.15 K (Hartree): -351.17144
Enthalpy at 298.15 K (Hartree): -351.170496
Free energy at 298.15 K (Hartree): -351.212353
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -2230.707271249
Atomization energy at 298.15 K (kcal/mol): -2246.0097057231
Atomization enthalpy at 298.15 K (kcal/mol): -2259.050597761
Atomization free energy at 298.15 K (kcal/mol): -2075.4998226981