Molecule SMILES: C1COC(=N1)NC(=O)N
Rotational constants A, B, C (GHz): 4.66499, 0.96583, 0.81549
Dipole moment mu (Debye): 4.2953
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1358.7509
Zero-point vibrational energy (Hartree): 0.12594
Internal energy at 0 K (Hartree): -471.258382
Internal energy at 298.15 K (Hartree): -471.249736
Enthalpy at 298.15 K (Hartree): -471.248792
Free energy at 298.15 K (Hartree): -471.293093
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1561.645252778
Atomization energy at 298.15 K (kcal/mol): -1570.439163904
Atomization enthalpy at 298.15 K (kcal/mol): -1579.329083907
Atomization free energy at 298.15 K (kcal/mol): -1453.047917729