Molecule SMILES: COCC(C)OC1CC1
Rotational constants A, B, C (GHz): 4.83259, 0.67309, 0.61948
Dipole moment mu (Debye): 0.2259
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1873.1806
Zero-point vibrational energy (Hartree): 0.202663
Internal energy at 0 K (Hartree): -425.391805
Internal energy at 298.15 K (Hartree): -425.380972
Enthalpy at 298.15 K (Hartree): -425.380027
Free energy at 298.15 K (Hartree): -425.428889
Heat capacity at 298.15 K (cal/mol K): 38.432
Atomization energy at 0 K (kcal/mol): -2090.496660289
Atomization energy at 298.15 K (kcal/mol): -2104.139960967
Atomization enthalpy at 298.15 K (kcal/mol): -2117.180225496
Atomization free energy at 298.15 K (kcal/mol): -1937.5143586521