Molecule SMILES: O=CC1(CNC=N1)C#C
Rotational constants A, B, C (GHz): 2.23765, 1.64846, 1.24745
Dipole moment mu (Debye): 3.1775
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1031.764
Zero-point vibrational energy (Hartree): 0.111582
Internal energy at 0 K (Hartree): -416.783347
Internal energy at 298.15 K (Hartree): -416.774903
Enthalpy at 298.15 K (Hartree): -416.773958
Free energy at 298.15 K (Hartree): -416.816725
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1549.179158984
Atomization energy at 298.15 K (kcal/mol): -1557.212529202
Atomization enthalpy at 298.15 K (kcal/mol): -1565.508825691
Atomization free energy at 298.15 K (kcal/mol): -1446.9949659151