Molecule SMILES: C1COC(=N1)CNC=O
Rotational constants A, B, C (GHz): 5.78537, 0.77487, 0.69216
Dipole moment mu (Debye): 4.7309
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1562.5821
Zero-point vibrational energy (Hartree): 0.136994
Internal energy at 0 K (Hartree): -455.188846
Internal energy at 298.15 K (Hartree): -455.180021
Enthalpy at 298.15 K (Hartree): -455.179077
Free energy at 298.15 K (Hartree): -455.224672
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1666.614958298
Atomization energy at 298.15 K (kcal/mol): -1676.185725566
Atomization enthalpy at 298.15 K (kcal/mol): -1685.668641574
Atomization free energy at 298.15 K (kcal/mol): -1552.339921817