Molecule SMILES: CC1OC(=O)C1OC=N
Rotational constants A, B, C (GHz): 2.52992, 1.27547, 0.92698
Dipole moment mu (Debye): 2.8728
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1238.2663
Zero-point vibrational energy (Hartree): 0.122803
Internal energy at 0 K (Hartree): -475.039736
Internal energy at 298.15 K (Hartree): -475.030797
Enthalpy at 298.15 K (Hartree): -475.029853
Free energy at 298.15 K (Hartree): -475.07455
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1585.3180298031
Atomization energy at 298.15 K (kcal/mol): -1593.928708301
Atomization enthalpy at 298.15 K (kcal/mol): -1602.818628304
Atomization free energy at 298.15 K (kcal/mol): -1477.145518347