Molecule SMILES: CN=C(N)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.38738, 1.39364, 0.96206
Dipole moment mu (Debye): 1.8494
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1233.0563
Zero-point vibrational energy (Hartree): 0.133082
Internal energy at 0 K (Hartree): -417.947793
Internal energy at 298.15 K (Hartree): -417.938218
Enthalpy at 298.15 K (Hartree): -417.937274
Free energy at 298.15 K (Hartree): -417.982155
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1652.027884084
Atomization energy at 298.15 K (kcal/mol): -1661.128647111
Atomization enthalpy at 298.15 K (kcal/mol): -1670.611563119
Atomization free energy at 298.15 K (kcal/mol): -1537.090198099