Molecule SMILES: N=C1NC(=O)CC2OC12
Rotational constants A, B, C (GHz): 2.48105, 1.77871, 1.15233
Dipole moment mu (Debye): 2.0321
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1017.5011
Zero-point vibrational energy (Hartree): 0.114689
Internal energy at 0 K (Hartree): -453.979662
Internal energy at 298.15 K (Hartree): -453.972482
Enthalpy at 298.15 K (Hartree): -453.971538
Free energy at 298.15 K (Hartree): -454.011589
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1535.692735556
Atomization energy at 298.15 K (kcal/mol): -1544.518649641
Atomization enthalpy at 298.15 K (kcal/mol): -1552.815573639
Atomization free energy at 298.15 K (kcal/mol): -1432.342003256