Molecule SMILES: OC12CC3(CCC3C1)C2
Rotational constants A, B, C (GHz): 3.59561, 1.41259, 1.27279
Dipole moment mu (Debye): 1.317
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1064.9545
Zero-point vibrational energy (Hartree): 0.1847
Internal energy at 0 K (Hartree): -387.04682
Internal energy at 298.15 K (Hartree): -387.039443
Enthalpy at 298.15 K (Hartree): -387.038499
Free energy at 298.15 K (Hartree): -387.077887
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -2011.0339406011
Atomization energy at 298.15 K (kcal/mol): -2025.069434404
Atomization enthalpy at 298.15 K (kcal/mol): -2036.924334432
Atomization free energy at 298.15 K (kcal/mol): -1867.902902755