Molecule SMILES: O=C1CC2CC2C1
Rotational constants A, B, C (GHz): 5.38713, 2.4384, 2.01258
Dipole moment mu (Debye): 2.8244
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 665.3529
Zero-point vibrational energy (Hartree): 0.126401
Internal energy at 0 K (Hartree): -308.540795
Internal energy at 298.15 K (Hartree): -308.53491
Enthalpy at 298.15 K (Hartree): -308.533966
Free energy at 298.15 K (Hartree): -308.570503
Heat capacity at 298.15 K (cal/mol K): 22.989
Atomization energy at 0 K (kcal/mol): -1501.8800406
Atomization energy at 298.15 K (kcal/mol): -1511.519206349
Atomization enthalpy at 298.15 K (kcal/mol): -1519.817385365
Atomization free energy at 298.15 K (kcal/mol): -1402.892378377