Molecule SMILES: N=COCC#CC#C
Rotational constants A, B, C (GHz): 5.356, 0.81834, 0.72636
Dipole moment mu (Debye): 3.2844
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1454.2544
Zero-point vibrational energy (Hartree): 0.09312
Internal energy at 0 K (Hartree): -361.394156
Internal energy at 298.15 K (Hartree): -361.385654
Enthalpy at 298.15 K (Hartree): -361.384709
Free energy at 298.15 K (Hartree): -361.428363
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1357.753145971
Atomization energy at 298.15 K (kcal/mol): -1363.973015179
Atomization enthalpy at 298.15 K (kcal/mol): -1371.083947167
Atomization free energy at 298.15 K (kcal/mol): -1272.209864073