Molecule SMILES: COC1(C)CN=CO1
Rotational constants A, B, C (GHz): 3.57342, 1.75409, 1.6329
Dipole moment mu (Debye): 2.4413
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 877.394
Zero-point vibrational energy (Hartree): 0.141682
Internal energy at 0 K (Hartree): -401.014611
Internal energy at 298.15 K (Hartree): -401.006652
Enthalpy at 298.15 K (Hartree): -401.005708
Free energy at 298.15 K (Hartree): -401.046885
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1609.7331499751
Atomization energy at 298.15 K (kcal/mol): -1619.847340037
Atomization enthalpy at 298.15 K (kcal/mol): -1629.330883554
Atomization free energy at 298.15 K (kcal/mol): -1495.9789459641