Molecule SMILES: CC1COC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 2.88274, 1.41509, 0.98814
Dipole moment mu (Debye): 6.2776
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1169.9929
Zero-point vibrational energy (Hartree): 0.137083
Internal energy at 0 K (Hartree): -455.187425
Internal energy at 298.15 K (Hartree): -455.179081
Enthalpy at 298.15 K (Hartree): -455.178137
Free energy at 298.15 K (Hartree): -455.2207
Heat capacity at 298.15 K (cal/mol K): 31.108
Atomization energy at 0 K (kcal/mol): -1665.7232680091
Atomization energy at 298.15 K (kcal/mol): -1675.5958671061
Atomization enthalpy at 298.15 K (kcal/mol): -1685.078783114
Atomization free energy at 298.15 K (kcal/mol): -1549.847456069