Molecule SMILES: COCC1(CO)CN1
Rotational constants A, B, C (GHz): 2.76239, 1.62216, 1.18628
Dipole moment mu (Debye): 3.2457
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1071.8443
Zero-point vibrational energy (Hartree): 0.16433
Internal energy at 0 K (Hartree): -402.150864
Internal energy at 298.15 K (Hartree): -402.141624
Enthalpy at 298.15 K (Hartree): -402.14068
Free energy at 298.15 K (Hartree): -402.185035
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1694.8905138381
Atomization energy at 298.15 K (kcal/mol): -1705.9779703591
Atomization enthalpy at 298.15 K (kcal/mol): -1716.647505886
Atomization free energy at 298.15 K (kcal/mol): -1568.955732628