Molecule SMILES: C#CC1(CN=CO1)C#C
Rotational constants A, B, C (GHz): 2.18791, 1.70427, 1.22827
Dipole moment mu (Debye): 1.3454
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1030.2793
Zero-point vibrational energy (Hartree): 0.098815
Internal energy at 0 K (Hartree): -399.478033
Internal energy at 298.15 K (Hartree): -399.469769
Enthalpy at 298.15 K (Hartree): -399.468825
Free energy at 298.15 K (Hartree): -399.511176
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1506.538667416
Atomization energy at 298.15 K (kcal/mol): -1513.797064019
Atomization enthalpy at 298.15 K (kcal/mol): -1521.500992012
Atomization free energy at 298.15 K (kcal/mol): -1411.200597537