Molecule SMILES: COCC(C)C1OC1C
Rotational constants A, B, C (GHz): 3.15064, 0.78469, 0.71967
Dipole moment mu (Debye): 1.0355
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1706.0121
Zero-point vibrational energy (Hartree): 0.202648
Internal energy at 0 K (Hartree): -425.402919
Internal energy at 298.15 K (Hartree): -425.391906
Enthalpy at 298.15 K (Hartree): -425.390962
Free energy at 298.15 K (Hartree): -425.439856
Heat capacity at 298.15 K (cal/mol K): 38.832
Atomization energy at 0 K (kcal/mol): -2097.4707953151
Atomization energy at 298.15 K (kcal/mol): -2111.001144373
Atomization enthalpy at 298.15 K (kcal/mol): -2124.042036411
Atomization free energy at 298.15 K (kcal/mol): -1944.396249855