Molecule SMILES: CC1=NCC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.06996, 1.3509, 0.97329
Dipole moment mu (Debye): 3.2425
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1179.2349
Zero-point vibrational energy (Hartree): 0.136685
Internal energy at 0 K (Hartree): -455.203218
Internal energy at 298.15 K (Hartree): -455.194795
Enthalpy at 298.15 K (Hartree): -455.193851
Free energy at 298.15 K (Hartree): -455.236174
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1675.6335176461
Atomization energy at 298.15 K (kcal/mol): -1685.456543532
Atomization enthalpy at 298.15 K (kcal/mol): -1694.93945954
Atomization free energy at 298.15 K (kcal/mol): -1559.557530335