Molecule SMILES: OC12CCC1=CCC2
Rotational constants A, B, C (GHz): 3.18398, 2.2175, 1.70066
Dipole moment mu (Debye): 1.5827
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 836.9001
Zero-point vibrational energy (Hartree): 0.154708
Internal energy at 0 K (Hartree): -347.785788
Internal energy at 298.15 K (Hartree): -347.778616
Enthalpy at 298.15 K (Hartree): -347.777672
Free energy at 298.15 K (Hartree): -347.816729
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1751.4246821751
Atomization energy at 298.15 K (kcal/mol): -1762.9225295821
Atomization enthalpy at 298.15 K (kcal/mol): -1772.999069104
Atomization free energy at 298.15 K (kcal/mol): -1630.7126583721