Molecule SMILES: NC1=NCC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.17006, 1.1722, 1.05392
Dipole moment mu (Debye): 2.0285
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1128.2789
Zero-point vibrational energy (Hartree): 0.112471
Internal energy at 0 K (Hartree): -416.764177
Internal energy at 298.15 K (Hartree): -416.756345
Enthalpy at 298.15 K (Hartree): -416.7554
Free energy at 298.15 K (Hartree): -416.796214
Heat capacity at 298.15 K (cal/mol K): 30.533
Atomization energy at 0 K (kcal/mol): -1537.149811454
Atomization energy at 298.15 K (kcal/mol): -1545.56721718
Atomization enthalpy at 298.15 K (kcal/mol): -1553.863513669
Atomization free energy at 298.15 K (kcal/mol): -1434.124128816