Molecule SMILES: C1COC(=N1)C(=O)N
Rotational constants A, B, C (GHz): 4.74374, 1.59796, 1.21347
Dipole moment mu (Debye): 3.3574
Isotropic polarizability alpha (Bohr^3): 59.62
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 939.5537
Zero-point vibrational energy (Hartree): 0.108503
Internal energy at 0 K (Hartree): -415.905956
Internal energy at 298.15 K (Hartree): -415.89839
Enthalpy at 298.15 K (Hartree): -415.897446
Free energy at 298.15 K (Hartree): -415.938663
Heat capacity at 298.15 K (cal/mol K): 26.403
Atomization energy at 0 K (kcal/mol): -1393.28960815
Atomization energy at 298.15 K (kcal/mol): -1400.984123508
Atomization enthalpy at 298.15 K (kcal/mol): -1408.68867901
Atomization free energy at 298.15 K (kcal/mol): -1299.555451275