Molecule SMILES: N=C1NCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.55837, 1.80755, 1.24191
Dipole moment mu (Debye): 5.7918
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 982.4146
Zero-point vibrational energy (Hartree): 0.113715
Internal energy at 0 K (Hartree): -453.940796
Internal energy at 298.15 K (Hartree): -453.933248
Enthalpy at 298.15 K (Hartree): -453.932304
Free energy at 298.15 K (Hartree): -453.973193
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1511.303970762
Atomization energy at 298.15 K (kcal/mol): -1519.898961535
Atomization enthalpy at 298.15 K (kcal/mol): -1528.195885533
Atomization free energy at 298.15 K (kcal/mol): -1408.248167692