Molecule SMILES: NC1(C#C)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.14057, 1.14032, 1.09751
Dipole moment mu (Debye): 2.8183
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1115.7419
Zero-point vibrational energy (Hartree): 0.111009
Internal energy at 0 K (Hartree): -416.724968
Internal energy at 298.15 K (Hartree): -416.716649
Enthalpy at 298.15 K (Hartree): -416.715704
Free energy at 298.15 K (Hartree): -416.757746
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1512.545811073
Atomization energy at 298.15 K (kcal/mol): -1520.6576199161
Atomization enthalpy at 298.15 K (kcal/mol): -1528.953916405
Atomization free energy at 298.15 K (kcal/mol): -1409.985112604