Molecule SMILES: COCC1(C)CC(C)C1
Rotational constants A, B, C (GHz): 3.08368, 0.86813, 0.789
Dipole moment mu (Debye): 0.8653
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1626.4138
Zero-point vibrational energy (Hartree): 0.226938
Internal energy at 0 K (Hartree): -389.481394
Internal energy at 298.15 K (Hartree): -389.470646
Enthalpy at 298.15 K (Hartree): -389.469702
Free energy at 298.15 K (Hartree): -389.517313
Heat capacity at 298.15 K (cal/mol K): 39.799
Atomization energy at 0 K (kcal/mol): -2283.0477969391
Atomization energy at 298.15 K (kcal/mol): -2298.5221688791
Atomization enthalpy at 298.15 K (kcal/mol): -2312.749052927
Atomization free energy at 298.15 K (kcal/mol): -2116.219509217