Molecule SMILES: COCC12CC1CCC2
Rotational constants A, B, C (GHz): 3.85889, 0.94253, 0.86102
Dipole moment mu (Debye): 0.9727
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1464.6215
Zero-point vibrational energy (Hartree): 0.206805
Internal energy at 0 K (Hartree): -388.286484
Internal energy at 298.15 K (Hartree): -388.277349
Enthalpy at 298.15 K (Hartree): -388.276405
Free energy at 298.15 K (Hartree): -388.32064
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -2161.082637663
Atomization energy at 298.15 K (kcal/mol): -2175.792076132
Atomization enthalpy at 298.15 K (kcal/mol): -2188.83296817
Atomization free energy at 298.15 K (kcal/mol): -2006.5190133461