Molecule SMILES: C#Cc1cnon1
Rotational constants A, B, C (GHz): 9.98363, 1.98632, 1.65671
Dipole moment mu (Debye): 3.4069
Isotropic polarizability alpha (Bohr^3): 52.87
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 664.3624
Zero-point vibrational energy (Hartree): 0.0549
Internal energy at 0 K (Hartree): -338.156727
Internal energy at 298.15 K (Hartree): -338.151318
Enthalpy at 298.15 K (Hartree): -338.150374
Free energy at 298.15 K (Hartree): -338.185926
Heat capacity at 298.15 K (cal/mol K): 19.386
Atomization energy at 0 K (kcal/mol): -964.350811128
Atomization energy at 298.15 K (kcal/mol): -968.956099679
Atomization enthalpy at 298.15 K (kcal/mol): -973.696302665
Atomization free energy at 298.15 K (kcal/mol): -904.540418302