Molecule SMILES: NC1(CC1(O)C#C)C#N
Rotational constants A, B, C (GHz): 2.04433, 1.71681, 1.10754
Dipole moment mu (Debye): 4.6554
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1086.0789
Zero-point vibrational energy (Hartree): 0.109748
Internal energy at 0 K (Hartree): -416.752425
Internal energy at 298.15 K (Hartree): -416.743016
Enthalpy at 298.15 K (Hartree): -416.742072
Free energy at 298.15 K (Hartree): -416.786139
Heat capacity at 298.15 K (cal/mol K): 34.74
Atomization energy at 0 K (kcal/mol): -1529.7753256861
Atomization energy at 298.15 K (kcal/mol): -1537.203149719
Atomization enthalpy at 298.15 K (kcal/mol): -1545.500073717
Atomization free energy at 298.15 K (kcal/mol): -1427.801975641