Molecule SMILES: CN=CN1CCC1=O
Rotational constants A, B, C (GHz): 4.49626, 1.29341, 1.02389
Dipole moment mu (Debye): 4.6362
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1137.5912
Zero-point vibrational energy (Hartree): 0.129911
Internal energy at 0 K (Hartree): -379.940889
Internal energy at 298.15 K (Hartree): -379.932749
Enthalpy at 298.15 K (Hartree): -379.931805
Free energy at 298.15 K (Hartree): -379.973995
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1551.543612896
Atomization energy at 298.15 K (kcal/mol): -1560.655671085
Atomization enthalpy at 298.15 K (kcal/mol): -1569.546218597
Atomization free energy at 298.15 K (kcal/mol): -1444.944894012