Molecule SMILES: N=C1OC(OC1=N)C#C
Rotational constants A, B, C (GHz): 3.13722, 1.32758, 1.05069
Dipole moment mu (Debye): 4.1806
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1095.5389
Zero-point vibrational energy (Hartree): 0.088472
Internal energy at 0 K (Hartree): -452.71836
Internal energy at 298.15 K (Hartree): -452.710615
Enthalpy at 298.15 K (Hartree): -452.70967
Free energy at 298.15 K (Hartree): -452.751448
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1372.0659987521
Atomization energy at 298.15 K (kcal/mol): -1378.760264764
Atomization enthalpy at 298.15 K (kcal/mol): -1385.870569243
Atomization free energy at 298.15 K (kcal/mol): -1282.814766173