Molecule SMILES: C#CC1OC1C#N
Rotational constants A, B, C (GHz): 4.18141, 2.38983, 1.65881
Dipole moment mu (Debye): 3.4452
Isotropic polarizability alpha (Bohr^3): 53.72
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 694.9023
Zero-point vibrational energy (Hartree): 0.065073
Internal energy at 0 K (Hartree): -322.118085
Internal energy at 298.15 K (Hartree): -322.111612
Enthalpy at 298.15 K (Hartree): -322.110668
Free energy at 298.15 K (Hartree): -322.148618
Heat capacity at 298.15 K (cal/mol K): 22.632
Atomization energy at 0 K (kcal/mol): -1088.706779694
Atomization energy at 298.15 K (kcal/mol): -1093.533578922
Atomization enthalpy at 298.15 K (kcal/mol): -1098.866777913
Atomization free energy at 298.15 K (kcal/mol): -1023.356109907