Molecule SMILES: O=CC1CC2CCC2C1
Rotational constants A, B, C (GHz): 2.76045, 1.227, 1.20861
Dipole moment mu (Debye): 3.1007
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1166.3868
Zero-point vibrational energy (Hartree): 0.183865
Internal energy at 0 K (Hartree): -387.103406
Internal energy at 298.15 K (Hartree): -387.095046
Enthalpy at 298.15 K (Hartree): -387.094101
Free energy at 298.15 K (Hartree): -387.138331
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -2046.5421648751
Atomization energy at 298.15 K (kcal/mol): -2059.9608173311
Atomization enthalpy at 298.15 K (kcal/mol): -2071.81508985
Atomization free energy at 298.15 K (kcal/mol): -1905.8320567511