Molecule SMILES: N=C1NC2CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.26238, 1.43755, 1.40706
Dipole moment mu (Debye): 3.5835
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 960.58
Zero-point vibrational energy (Hartree): 0.113944
Internal energy at 0 K (Hartree): -453.943659
Internal energy at 298.15 K (Hartree): -453.936492
Enthalpy at 298.15 K (Hartree): -453.935548
Free energy at 298.15 K (Hartree): -453.975336
Heat capacity at 298.15 K (cal/mol K): 27.881
Atomization energy at 0 K (kcal/mol): -1513.100529029
Atomization energy at 298.15 K (kcal/mol): -1521.934600731
Atomization enthalpy at 298.15 K (kcal/mol): -1530.231524729
Atomization free energy at 298.15 K (kcal/mol): -1409.592919479