Molecule SMILES: COCC(C)CC1CO1
Rotational constants A, B, C (GHz): 4.14279, 0.64066, 0.60768
Dipole moment mu (Debye): 2.3716
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1918.9454
Zero-point vibrational energy (Hartree): 0.203325
Internal energy at 0 K (Hartree): -425.395164
Internal energy at 298.15 K (Hartree): -425.384407
Enthalpy at 298.15 K (Hartree): -425.383463
Free energy at 298.15 K (Hartree): -425.432171
Heat capacity at 298.15 K (cal/mol K): 37.883
Atomization energy at 0 K (kcal/mol): -2092.6044630201
Atomization energy at 298.15 K (kcal/mol): -2106.2954543821
Atomization enthalpy at 298.15 K (kcal/mol): -2119.33634642
Atomization free energy at 298.15 K (kcal/mol): -1939.57384319