Molecule SMILES: COCC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.69622, 1.08554, 0.97904
Dipole moment mu (Debye): 0.9825
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1305.6578
Zero-point vibrational energy (Hartree): 0.182348
Internal energy at 0 K (Hartree): -387.002227
Internal energy at 298.15 K (Hartree): -386.993813
Enthalpy at 298.15 K (Hartree): -386.992868
Free energy at 298.15 K (Hartree): -387.035796
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1983.0514317641
Atomization energy at 298.15 K (kcal/mol): -1996.436198734
Atomization enthalpy at 298.15 K (kcal/mol): -2008.290471253
Atomization free energy at 298.15 K (kcal/mol): -1841.4904214361