Molecule SMILES: NC(=O)N1CC2OC2C1
Rotational constants A, B, C (GHz): 3.57688, 1.26337, 1.05711
Dipole moment mu (Debye): 4.3599
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1124.828
Zero-point vibrational energy (Hartree): 0.137839
Internal energy at 0 K (Hartree): -455.169562
Internal energy at 298.15 K (Hartree): -455.161678
Enthalpy at 298.15 K (Hartree): -455.160733
Free energy at 298.15 K (Hartree): -455.202504
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1654.514074742
Atomization energy at 298.15 K (kcal/mol): -1664.675327979
Atomization enthalpy at 298.15 K (kcal/mol): -1674.157616478
Atomization free energy at 298.15 K (kcal/mol): -1538.429302305