Molecule SMILES: C#CC1(CN1C=O)C#C
Rotational constants A, B, C (GHz): 2.53372, 1.31218, 0.99612
Dipole moment mu (Debye): 2.8134
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1167.258
Zero-point vibrational energy (Hartree): 0.096942
Internal energy at 0 K (Hartree): -399.460025
Internal energy at 298.15 K (Hartree): -399.451077
Enthalpy at 298.15 K (Hartree): -399.450133
Free energy at 298.15 K (Hartree): -399.493797
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1495.238485344
Atomization energy at 298.15 K (kcal/mol): -1502.0676657911
Atomization enthalpy at 298.15 K (kcal/mol): -1509.771593784
Atomization free energy at 298.15 K (kcal/mol): -1400.295118626