Molecule SMILES: COCCC(C)C(C)O
Rotational constants A, B, C (GHz): 3.74408, 0.61134, 0.5864
Dipole moment mu (Debye): 2.386
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 2040.6013
Zero-point vibrational energy (Hartree): 0.225679
Internal energy at 0 K (Hartree): -426.619962
Internal energy at 298.15 K (Hartree): -426.608013
Enthalpy at 298.15 K (Hartree): -426.607069
Free energy at 298.15 K (Hartree): -426.657851
Heat capacity at 298.15 K (cal/mol K): 42.302
Atomization energy at 0 K (kcal/mol): -2233.3246112881
Atomization energy at 298.15 K (kcal/mol): -2248.0447174101
Atomization enthalpy at 298.15 K (kcal/mol): -2262.271601458
Atomization free energy at 298.15 K (kcal/mol): -2067.476492624