Molecule SMILES: COCC(OC)C1CO1
Rotational constants A, B, C (GHz): 2.58169, 1.01239, 0.78934
Dipole moment mu (Debye): 1.8625
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1502.9588
Zero-point vibrational energy (Hartree): 0.179314
Internal energy at 0 K (Hartree): -461.30811
Internal energy at 298.15 K (Hartree): -461.297472
Enthalpy at 298.15 K (Hartree): -461.296528
Free energy at 298.15 K (Hartree): -461.345112
Heat capacity at 298.15 K (cal/mol K): 36.346
Atomization energy at 0 K (kcal/mol): -1901.6440616851
Atomization energy at 298.15 K (kcal/mol): -1913.631993621
Atomization enthalpy at 298.15 K (kcal/mol): -1925.486893649
Atomization free energy at 298.15 K (kcal/mol): -1761.72524241