Molecule SMILES: CC1C2C=CCC12C
Rotational constants A, B, C (GHz): 2.56086, 2.2901, 1.73701
Dipole moment mu (Debye): 0.217
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 891.3397
Zero-point vibrational energy (Hartree): 0.177424
Internal energy at 0 K (Hartree): -311.876721
Internal energy at 298.15 K (Hartree): -311.868838
Enthalpy at 298.15 K (Hartree): -311.867894
Free energy at 298.15 K (Hartree): -311.908223
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1944.819190921
Atomization energy at 298.15 K (kcal/mol): -1957.648612426
Atomization enthalpy at 298.15 K (kcal/mol): -1968.911143958
Atomization free energy at 298.15 K (kcal/mol): -1811.3442615671