Molecule SMILES: NC1=C(OC(=N)O1)C#C
Rotational constants A, B, C (GHz): 3.00096, 1.37468, 0.94375
Dipole moment mu (Debye): 3.992
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1146.8487
Zero-point vibrational energy (Hartree): 0.088236
Internal energy at 0 K (Hartree): -452.730575
Internal energy at 298.15 K (Hartree): -452.722443
Enthalpy at 298.15 K (Hartree): -452.721499
Free energy at 298.15 K (Hartree): -452.763171
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1379.731021187
Atomization energy at 298.15 K (kcal/mol): -1386.182441216
Atomization enthalpy at 298.15 K (kcal/mol): -1393.293373204
Atomization free energy at 298.15 K (kcal/mol): -1290.17105418