Molecule SMILES: NC(=O)N1CCC1C=O
Rotational constants A, B, C (GHz): 2.90357, 1.19959, 0.92453
Dipole moment mu (Debye): 4.7533
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1239.7773
Zero-point vibrational energy (Hartree): 0.134883
Internal energy at 0 K (Hartree): -455.174575
Internal energy at 298.15 K (Hartree): -455.165167
Enthalpy at 298.15 K (Hartree): -455.164223
Free energy at 298.15 K (Hartree): -455.209778
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1657.659777359
Atomization energy at 298.15 K (kcal/mol): -1666.86470688
Atomization enthalpy at 298.15 K (kcal/mol): -1676.347622888
Atomization free energy at 298.15 K (kcal/mol): -1542.993802771