Molecule SMILES: NC(=O)C1CNC1=O
Rotational constants A, B, C (GHz): 3.3295, 1.92185, 1.30522
Dipole moment mu (Debye): 1.7759
Isotropic polarizability alpha (Bohr^3): 58.54
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 883.169
Zero-point vibrational energy (Hartree): 0.108207
Internal energy at 0 K (Hartree): -415.916086
Internal energy at 298.15 K (Hartree): -415.908553
Enthalpy at 298.15 K (Hartree): -415.907609
Free energy at 298.15 K (Hartree): -415.948384
Heat capacity at 298.15 K (cal/mol K): 27.25
Atomization energy at 0 K (kcal/mol): -1399.64627432
Atomization energy at 298.15 K (kcal/mol): -1407.361497475
Atomization enthalpy at 298.15 K (kcal/mol): -1415.066052977
Atomization free energy at 298.15 K (kcal/mol): -1305.655466264