Molecule SMILES: CN=COCC#CC#C
Rotational constants A, B, C (GHz): 11.89615, 0.44688, 0.43354
Dipole moment mu (Debye): 2.8091
Isotropic polarizability alpha (Bohr^3): 94.43
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 2414.1662
Zero-point vibrational energy (Hartree): 0.120299
Internal energy at 0 K (Hartree): -400.677651
Internal energy at 298.15 K (Hartree): -400.667404
Enthalpy at 298.15 K (Hartree): -400.66646
Free energy at 298.15 K (Hartree): -400.716178
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1631.458139064
Atomization energy at 298.15 K (kcal/mol): -1639.249290808
Atomization enthalpy at 298.15 K (kcal/mol): -1648.139210811
Atomization free energy at 298.15 K (kcal/mol): -1526.127615869