Molecule SMILES: CC1CNC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.89031, 1.38262, 0.96893
Dipole moment mu (Debye): 7.1307
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1182.3105
Zero-point vibrational energy (Hartree): 0.13766
Internal energy at 0 K (Hartree): -455.215328
Internal energy at 298.15 K (Hartree): -455.206944
Enthalpy at 298.15 K (Hartree): -455.206
Free energy at 298.15 K (Hartree): -455.248482
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1683.2326516361
Atomization energy at 298.15 K (kcal/mol): -1693.080150373
Atomization enthalpy at 298.15 K (kcal/mol): -1702.563066381
Atomization free energy at 298.15 K (kcal/mol): -1567.280911107