Molecule SMILES: COCC(C)C(C)C
Rotational constants A, B, C (GHz): 3.56615, 1.04641, 0.85582
Dipole moment mu (Debye): 1.003
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1442.1147
Zero-point vibrational energy (Hartree): 0.221019
Internal energy at 0 K (Hartree): -351.405563
Internal energy at 298.15 K (Hartree): -351.394802
Enthalpy at 298.15 K (Hartree): -351.393858
Free energy at 298.15 K (Hartree): -351.441485
Heat capacity at 298.15 K (cal/mol K): 38.52
Atomization energy at 0 K (kcal/mol): -2139.311212908
Atomization energy at 298.15 K (kcal/mol): -2153.888246978
Atomization enthalpy at 298.15 K (kcal/mol): -2167.52276253
Atomization free energy at 298.15 K (kcal/mol): -1981.611926118