Molecule SMILES: O=C1NC(C#C)C11CN1
Rotational constants A, B, C (GHz): 2.5496, 1.46969, 1.08334
Dipole moment mu (Debye): 2.3637
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1097.5361
Zero-point vibrational energy (Hartree): 0.111785
Internal energy at 0 K (Hartree): -416.75843
Internal energy at 298.15 K (Hartree): -416.750047
Enthalpy at 298.15 K (Hartree): -416.749103
Free energy at 298.15 K (Hartree): -416.791744
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1533.543517231
Atomization energy at 298.15 K (kcal/mol): -1541.615165498
Atomization enthalpy at 298.15 K (kcal/mol): -1549.912089496
Atomization free energy at 298.15 K (kcal/mol): -1431.319163586