Molecule SMILES: OC12CC(CCC1)C=C2
Rotational constants A, B, C (GHz): 2.55397, 1.75333, 1.46244
Dipole moment mu (Debye): 1.5604
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1003.2664
Zero-point vibrational energy (Hartree): 0.185627
Internal energy at 0 K (Hartree): -387.113923
Internal energy at 298.15 K (Hartree): -387.106418
Enthalpy at 298.15 K (Hartree): -387.105474
Free energy at 298.15 K (Hartree): -387.145087
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -2053.1416770281
Atomization energy at 298.15 K (kcal/mol): -2067.0968496791
Atomization enthalpy at 298.15 K (kcal/mol): -2078.951749707
Atomization free energy at 298.15 K (kcal/mol): -1910.0715075551