Molecule SMILES: CNC(=O)N1CCC1=O
Rotational constants A, B, C (GHz): 3.0315, 1.24985, 0.90013
Dipole moment mu (Debye): 1.4084
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1265.9534
Zero-point vibrational energy (Hartree): 0.136327
Internal energy at 0 K (Hartree): -455.214402
Internal energy at 298.15 K (Hartree): -455.205278
Enthalpy at 298.15 K (Hartree): -455.204334
Free energy at 298.15 K (Hartree): -455.249206
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1682.651578302
Atomization energy at 298.15 K (kcal/mol): -1692.034720379
Atomization enthalpy at 298.15 K (kcal/mol): -1701.517636387
Atomization free energy at 298.15 K (kcal/mol): -1567.735227623