Molecule SMILES: OC12CCC(C1)C=C2
Rotational constants A, B, C (GHz): 3.35931, 2.27176, 1.94167
Dipole moment mu (Debye): 1.4797
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 777.6067
Zero-point vibrational energy (Hartree): 0.156188
Internal energy at 0 K (Hartree): -347.812584
Internal energy at 298.15 K (Hartree): -347.806007
Enthalpy at 298.15 K (Hartree): -347.805063
Free energy at 298.15 K (Hartree): -347.842675
Heat capacity at 298.15 K (cal/mol K): 27.582
Atomization energy at 0 K (kcal/mol): -1768.2394133391
Atomization energy at 298.15 K (kcal/mol): -1780.110628601
Atomization enthalpy at 298.15 K (kcal/mol): -1790.187168123
Atomization free energy at 298.15 K (kcal/mol): -1646.994006886