Molecule SMILES: O=CC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.8507, 1.48541, 1.11496
Dipole moment mu (Debye): 3.9972
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1130.504
Zero-point vibrational energy (Hartree): 0.098534
Internal energy at 0 K (Hartree): -399.518327
Internal energy at 298.15 K (Hartree): -399.509611
Enthalpy at 298.15 K (Hartree): -399.508667
Free energy at 298.15 K (Hartree): -399.552283
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1531.8235150621
Atomization energy at 298.15 K (kcal/mol): -1538.7982775971
Atomization enthalpy at 298.15 K (kcal/mol): -1546.50220559
Atomization free energy at 298.15 K (kcal/mol): -1436.9956100001