Molecule SMILES: N=C1OC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.41525, 1.40073, 1.12472
Dipole moment mu (Debye): 4.1681
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1021.9652
Zero-point vibrational energy (Hartree): 0.089873
Internal energy at 0 K (Hartree): -452.736076
Internal energy at 298.15 K (Hartree): -452.728976
Enthalpy at 298.15 K (Hartree): -452.728032
Free energy at 298.15 K (Hartree): -452.768061
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1383.182948196
Atomization energy at 298.15 K (kcal/mol): -1390.281957513
Atomization enthalpy at 298.15 K (kcal/mol): -1397.392889501
Atomization free energy at 298.15 K (kcal/mol): -1293.23957319