Molecule SMILES: N=C1NC2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.32743, 1.40998, 1.1717
Dipole moment mu (Debye): 5.6254
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1030.5258
Zero-point vibrational energy (Hartree): 0.114025
Internal energy at 0 K (Hartree): -453.976944
Internal energy at 298.15 K (Hartree): -453.969538
Enthalpy at 298.15 K (Hartree): -453.968593
Free energy at 298.15 K (Hartree): -454.009699
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1533.987166094
Atomization energy at 298.15 K (kcal/mol): -1542.671263145
Atomization enthalpy at 298.15 K (kcal/mol): -1550.967559634
Atomization free energy at 298.15 K (kcal/mol): -1431.156011246