Molecule SMILES: COCC(C)C(C)O
Rotational constants A, B, C (GHz): 3.96977, 0.98507, 0.91908
Dipole moment mu (Debye): 0.5002
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1379.363
Zero-point vibrational energy (Hartree): 0.197318
Internal energy at 0 K (Hartree): -387.334166
Internal energy at 298.15 K (Hartree): -387.323606
Enthalpy at 298.15 K (Hartree): -387.322661
Free energy at 298.15 K (Hartree): -387.369724
Heat capacity at 298.15 K (cal/mol K): 37.429
Atomization energy at 0 K (kcal/mol): -1958.175719986
Atomization energy at 298.15 K (kcal/mol): -1971.101150368
Atomization enthalpy at 298.15 K (kcal/mol): -1983.549046401
Atomization free energy at 298.15 K (kcal/mol): -1813.3629580201