Molecule SMILES: C1COC(=N1)NC=O
Rotational constants A, B, C (GHz): 5.60063, 1.38487, 1.12597
Dipole moment mu (Debye): 4.3468
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 998.1693
Zero-point vibrational energy (Hartree): 0.108597
Internal energy at 0 K (Hartree): -415.896829
Internal energy at 298.15 K (Hartree): -415.889449
Enthalpy at 298.15 K (Hartree): -415.888505
Free energy at 298.15 K (Hartree): -415.929692
Heat capacity at 298.15 K (cal/mol K): 25.179
Atomization energy at 0 K (kcal/mol): -1387.562333507
Atomization energy at 298.15 K (kcal/mol): -1395.373565539
Atomization enthalpy at 298.15 K (kcal/mol): -1403.078121041
Atomization free energy at 298.15 K (kcal/mol): -1293.926068036