Molecule SMILES: C(C#CC#CC=O)C#N
Rotational constants A, B, C (GHz): 10.09901, 0.43334, 0.41657
Dipole moment mu (Debye): 2.0738
Isotropic polarizability alpha (Bohr^3): 91.21
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.097
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 2368.3994
Zero-point vibrational energy (Hartree): 0.075225
Internal energy at 0 K (Hartree): -398.311086
Internal energy at 298.15 K (Hartree): -398.301821
Enthalpy at 298.15 K (Hartree): -398.300877
Free energy at 298.15 K (Hartree): -398.347657
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1402.1205423071
Atomization energy at 298.15 K (kcal/mol): -1406.9736969131
Atomization enthalpy at 298.15 K (kcal/mol): -1413.491632896
Atomization free energy at 298.15 K (kcal/mol): -1322.3045350521