Molecule SMILES: C1OC2CC3N=COC123
Rotational constants A, B, C (GHz): 3.40875, 1.77145, 1.38772
Dipole moment mu (Debye): 0.7942
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 909.2987
Zero-point vibrational energy (Hartree): 0.126435
Internal energy at 0 K (Hartree): -437.856711
Internal energy at 298.15 K (Hartree): -437.850234
Enthalpy at 298.15 K (Hartree): -437.84929
Free energy at 298.15 K (Hartree): -437.887583
Heat capacity at 298.15 K (cal/mol K): 25.75
Atomization energy at 0 K (kcal/mol): -1607.1440478411
Atomization energy at 298.15 K (kcal/mol): -1617.3002810061
Atomization enthalpy at 298.15 K (kcal/mol): -1626.190201009
Atomization free energy at 298.15 K (kcal/mol): -1496.753919579