Molecule SMILES: COCC(C)O
Rotational constants A, B, C (GHz): 6.31223, 2.13733, 1.91565
Dipole moment mu (Debye): 2.2037
Isotropic polarizability alpha (Bohr^3): 53.61
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 711.2834
Zero-point vibrational energy (Hartree): 0.141325
Internal energy at 0 K (Hartree): -308.759135
Internal energy at 298.15 K (Hartree): -308.751467
Enthalpy at 298.15 K (Hartree): -308.750523
Free energy at 298.15 K (Hartree): -308.790567
Heat capacity at 298.15 K (cal/mol K): 26.669
Atomization energy at 0 K (kcal/mol): -1405.719933931
Atomization energy at 298.15 K (kcal/mol): -1415.127548859
Atomization enthalpy at 298.15 K (kcal/mol): -1424.019351389
Atomization free energy at 298.15 K (kcal/mol): -1303.314230185