Molecule SMILES: COCC#CC#CC#N
Rotational constants A, B, C (GHz): 18.9694, 0.39481, 0.38865
Dipole moment mu (Debye): 6.5397
Isotropic polarizability alpha (Bohr^3): 101.91
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 2617.9044
Zero-point vibrational energy (Hartree): 0.09916
Internal energy at 0 K (Hartree): -399.49739
Internal energy at 298.15 K (Hartree): -399.487891
Enthalpy at 298.15 K (Hartree): -399.486947
Free energy at 298.15 K (Hartree): -399.532957
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1518.6853591291
Atomization energy at 298.15 K (kcal/mol): -1525.1687821171
Atomization enthalpy at 298.15 K (kcal/mol): -1532.87271011
Atomization free energy at 298.15 K (kcal/mol): -1424.8683710661