Molecule SMILES: COCC(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.88285, 0.92643, 0.80868
Dipole moment mu (Debye): 1.169
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1544.2532
Zero-point vibrational energy (Hartree): 0.202409
Internal energy at 0 K (Hartree): -425.400808
Internal energy at 298.15 K (Hartree): -425.38984
Enthalpy at 298.15 K (Hartree): -425.388896
Free energy at 298.15 K (Hartree): -425.437526
Heat capacity at 298.15 K (cal/mol K): 39.132
Atomization energy at 0 K (kcal/mol): -2096.1461238161
Atomization energy at 298.15 K (kcal/mol): -2109.704710779
Atomization enthalpy at 298.15 K (kcal/mol): -2122.745602817
Atomization free energy at 298.15 K (kcal/mol): -1942.934153885