Molecule SMILES: COCC12CC(C1)C2C
Rotational constants A, B, C (GHz): 3.09365, 1.01198, 0.89047
Dipole moment mu (Debye): 1.0831
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1443.6606
Zero-point vibrational energy (Hartree): 0.20529
Internal energy at 0 K (Hartree): -388.232262
Internal energy at 298.15 K (Hartree): -388.222765
Enthalpy at 298.15 K (Hartree): -388.221821
Free energy at 298.15 K (Hartree): -388.266947
Heat capacity at 298.15 K (cal/mol K): 35.615
Atomization energy at 0 K (kcal/mol): -2127.057844665
Atomization energy at 298.15 K (kcal/mol): -2141.5401248761
Atomization enthalpy at 298.15 K (kcal/mol): -2154.581016914
Atomization free energy at 298.15 K (kcal/mol): -1972.826172609