Molecule SMILES: O=C1NC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.87798, 2.17666, 1.51694
Dipole moment mu (Debye): 1.8302
Isotropic polarizability alpha (Bohr^3): 55.38
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 764.6604
Zero-point vibrational energy (Hartree): 0.085955
Internal energy at 0 K (Hartree): -414.707494
Internal energy at 298.15 K (Hartree): -414.701526
Enthalpy at 298.15 K (Hartree): -414.700582
Free energy at 298.15 K (Hartree): -414.737686
Heat capacity at 298.15 K (cal/mol K): 22.545
Atomization energy at 0 K (kcal/mol): -1269.095536906
Atomization energy at 298.15 K (kcal/mol): -1276.015706158
Atomization enthalpy at 298.15 K (kcal/mol): -1282.53426965
Atomization free energy at 298.15 K (kcal/mol): -1187.154156668