Molecule SMILES: C#Cc1cnoc1
Rotational constants A, B, C (GHz): 9.65334, 1.91972, 1.60128
Dipole moment mu (Debye): 2.4093
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 693.5628
Zero-point vibrational energy (Hartree): 0.066987
Internal energy at 0 K (Hartree): -322.135797
Internal energy at 298.15 K (Hartree): -322.130212
Enthalpy at 298.15 K (Hartree): -322.129268
Free energy at 298.15 K (Hartree): -322.165112
Heat capacity at 298.15 K (cal/mol K): 20.451
Atomization energy at 0 K (kcal/mol): -1099.8212191021
Atomization energy at 298.15 K (kcal/mol): -1105.205246322
Atomization enthalpy at 298.15 K (kcal/mol): -1110.538445313
Atomization free energy at 298.15 K (kcal/mol): -1033.7062433531