Molecule SMILES: CC1C2C1C1CC2C=C1
Rotational constants A, B, C (GHz): 3.32447, 1.43433, 1.41011
Dipole moment mu (Debye): 0.1434
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1054.0235
Zero-point vibrational energy (Hartree): 0.185686
Internal energy at 0 K (Hartree): -349.941488
Internal energy at 298.15 K (Hartree): -349.934378
Enthalpy at 298.15 K (Hartree): -349.933434
Free energy at 298.15 K (Hartree): -349.97245
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -2081.613015376
Atomization energy at 298.15 K (kcal/mol): -2095.8166815911
Atomization enthalpy at 298.15 K (kcal/mol): -2107.671581619
Atomization free energy at 298.15 K (kcal/mol): -1938.672112757