Molecule SMILES: O=C(C#CC#C)C1CN1
Rotational constants A, B, C (GHz): 5.63368, 0.66787, 0.62249
Dipole moment mu (Debye): 2.9808
Isotropic polarizability alpha (Bohr^3): 91.4
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1707.3231
Zero-point vibrational energy (Hartree): 0.099308
Internal energy at 0 K (Hartree): -399.477494
Internal energy at 298.15 K (Hartree): -399.46875
Enthalpy at 298.15 K (Hartree): -399.467806
Free energy at 298.15 K (Hartree): -399.511851
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1506.200440065
Atomization energy at 298.15 K (kcal/mol): -1513.157632348
Atomization enthalpy at 298.15 K (kcal/mol): -1520.861560341
Atomization free energy at 298.15 K (kcal/mol): -1411.6241661121