Molecule SMILES: NC(=O)NC1C2COC12
Rotational constants A, B, C (GHz): 4.0273, 0.97986, 0.89136
Dipole moment mu (Debye): 2.4985
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1305.6355
Zero-point vibrational energy (Hartree): 0.136684
Internal energy at 0 K (Hartree): -455.129901
Internal energy at 298.15 K (Hartree): -455.121562
Enthalpy at 298.15 K (Hartree): -455.120618
Free energy at 298.15 K (Hartree): -455.163817
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1629.626440293
Atomization energy at 298.15 K (kcal/mol): -1639.502176935
Atomization enthalpy at 298.15 K (kcal/mol): -1648.985092943
Atomization free energy at 298.15 K (kcal/mol): -1514.152861622