Molecule SMILES: CCC(=N)N1CCC1=O
Rotational constants A, B, C (GHz): 2.98857, 1.17566, 0.86183
Dipole moment mu (Debye): 3.1545
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1346.3104
Zero-point vibrational energy (Hartree): 0.159127
Internal energy at 0 K (Hartree): -419.247371
Internal energy at 298.15 K (Hartree): -419.238092
Enthalpy at 298.15 K (Hartree): -419.237148
Free energy at 298.15 K (Hartree): -419.282196
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1839.673155372
Atomization energy at 298.15 K (kcal/mol): -1850.736766551
Atomization enthalpy at 298.15 K (kcal/mol): -1861.405674569
Atomization free energy at 298.15 K (kcal/mol): -1711.6550442821