Molecule SMILES: COCC(C)C1CC1C
Rotational constants A, B, C (GHz): 3.19279, 0.77189, 0.70054
Dipole moment mu (Debye): 0.9284
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1764.5988
Zero-point vibrational energy (Hartree): 0.226805
Internal energy at 0 K (Hartree): -389.475002
Internal energy at 298.15 K (Hartree): -389.46384
Enthalpy at 298.15 K (Hartree): -389.462896
Free energy at 298.15 K (Hartree): -389.511712
Heat capacity at 298.15 K (cal/mol K): 40.367
Atomization energy at 0 K (kcal/mol): -2279.0367594111
Atomization energy at 298.15 K (kcal/mol): -2294.2513426251
Atomization enthalpy at 298.15 K (kcal/mol): -2308.478226673
Atomization free energy at 298.15 K (kcal/mol): -2112.7048313081