Molecule SMILES: N=COCC#CCC#C
Rotational constants A, B, C (GHz): 3.26204, 0.62625, 0.56401
Dipole moment mu (Debye): 3.3615
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1916.8242
Zero-point vibrational energy (Hartree): 0.121136
Internal energy at 0 K (Hartree): -400.670225
Internal energy at 298.15 K (Hartree): -400.660121
Enthalpy at 298.15 K (Hartree): -400.659177
Free energy at 298.15 K (Hartree): -400.708282
Heat capacity at 298.15 K (cal/mol K): 34.044
Atomization energy at 0 K (kcal/mol): -1626.7982572301
Atomization energy at 298.15 K (kcal/mol): -1634.6791427611
Atomization enthalpy at 298.15 K (kcal/mol): -1643.569062764
Atomization free energy at 298.15 K (kcal/mol): -1521.172804805