Molecule SMILES: NC1C(O)C1(C#C)C#N
Rotational constants A, B, C (GHz): 2.09001, 1.46677, 1.1886
Dipole moment mu (Debye): 4.9883
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1095.8699
Zero-point vibrational energy (Hartree): 0.110838
Internal energy at 0 K (Hartree): -416.755779
Internal energy at 298.15 K (Hartree): -416.746637
Enthalpy at 298.15 K (Hartree): -416.745692
Free energy at 298.15 K (Hartree): -416.789429
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1531.8799908721
Atomization energy at 298.15 K (kcal/mol): -1539.475359808
Atomization enthalpy at 298.15 K (kcal/mol): -1547.771656297
Atomization free energy at 298.15 K (kcal/mol): -1429.866480251