Molecule SMILES: CC#Cc1cnon1
Rotational constants A, B, C (GHz): 9.40272, 0.99937, 0.90849
Dipole moment mu (Debye): 4.4589
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1199.9493
Zero-point vibrational energy (Hartree): 0.083195
Internal energy at 0 K (Hartree): -377.459763
Internal energy at 298.15 K (Hartree): -377.452443
Enthalpy at 298.15 K (Hartree): -377.451499
Free energy at 298.15 K (Hartree): -377.494581
Heat capacity at 298.15 K (cal/mol K): 24.511
Atomization energy at 0 K (kcal/mol): -1250.31795759
Atomization energy at 298.15 K (kcal/mol): -1256.3903621831
Atomization enthalpy at 298.15 K (kcal/mol): -1262.908925675
Atomization free energy at 298.15 K (kcal/mol): -1171.535457658