Molecule SMILES: NC1(C#N)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.63969, 1.23342, 1.0775
Dipole moment mu (Debye): 2.9432
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1144.3598
Zero-point vibrational energy (Hartree): 0.110887
Internal energy at 0 K (Hartree): -416.7593
Internal energy at 298.15 K (Hartree): -416.750206
Enthalpy at 298.15 K (Hartree): -416.749262
Free energy at 298.15 K (Hartree): -416.792909
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1534.089450061
Atomization energy at 298.15 K (kcal/mol): -1541.714939429
Atomization enthalpy at 298.15 K (kcal/mol): -1550.011863427
Atomization free energy at 298.15 K (kcal/mol): -1432.050211571