Molecule SMILES: CNC(=O)CC1OC1C
Rotational constants A, B, C (GHz): 3.2666, 0.89564, 0.78469
Dipole moment mu (Debye): 3.3982
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1522.9723
Zero-point vibrational energy (Hartree): 0.16933
Internal energy at 0 K (Hartree): -440.304955
Internal energy at 298.15 K (Hartree): -440.294693
Enthalpy at 298.15 K (Hartree): -440.293749
Free energy at 298.15 K (Hartree): -440.341432
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -1887.7359522091
Atomization energy at 298.15 K (kcal/mol): -1899.071274785
Atomization enthalpy at 298.15 K (kcal/mol): -1910.333178808
Atomization free energy at 298.15 K (kcal/mol): -1754.121088348