Molecule SMILES: OC1COC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.13319, 1.41376, 1.00443
Dipole moment mu (Debye): 1.4253
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1100.9827
Zero-point vibrational energy (Hartree): 0.114426
Internal energy at 0 K (Hartree): -491.134927
Internal energy at 298.15 K (Hartree): -491.127262
Enthalpy at 298.15 K (Hartree): -491.126318
Free energy at 298.15 K (Hartree): -491.167301
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1496.4470676781
Atomization energy at 298.15 K (kcal/mol): -1504.968012389
Atomization enthalpy at 298.15 K (kcal/mol): -1513.264936387
Atomization free energy at 298.15 K (kcal/mol): -1393.120808229