Molecule SMILES: C1COC2=NCC(=O)N21
Rotational constants A, B, C (GHz): 3.15467, 1.69248, 1.12693
Dipole moment mu (Debye): 3.7075
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1009.5218
Zero-point vibrational energy (Hartree): 0.115658
Internal energy at 0 K (Hartree): -453.999447
Internal energy at 298.15 K (Hartree): -453.992382
Enthalpy at 298.15 K (Hartree): -453.991438
Free energy at 298.15 K (Hartree): -454.031461
Heat capacity at 298.15 K (cal/mol K): 25.878
Atomization energy at 0 K (kcal/mol): -1548.108001121
Atomization energy at 298.15 K (kcal/mol): -1557.006078741
Atomization enthalpy at 298.15 K (kcal/mol): -1565.303002739
Atomization free energy at 298.15 K (kcal/mol): -1444.811862104