Molecule SMILES: OC12CC1C=C1CCC21
Rotational constants A, B, C (GHz): 3.03381, 1.57337, 1.26803
Dipole moment mu (Debye): 1.171
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1038.1859
Zero-point vibrational energy (Hartree): 0.16027
Internal energy at 0 K (Hartree): -385.851841
Internal energy at 298.15 K (Hartree): -385.844396
Enthalpy at 298.15 K (Hartree): -385.843452
Free energy at 298.15 K (Hartree): -385.883204
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1889.025483204
Atomization energy at 298.15 K (kcal/mol): -1901.2412009071
Atomization enthalpy at 298.15 K (kcal/mol): -1911.910108925
Atomization free energy at 298.15 K (kcal/mol): -1759.4511497941