Molecule SMILES: CCN=COCC#CC
Rotational constants A, B, C (GHz): 2.46635, 0.70561, 0.59132
Dipole moment mu (Debye): 3.2719
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1952.0865
Zero-point vibrational energy (Hartree): 0.167618
Internal energy at 0 K (Hartree): -403.116302
Internal energy at 298.15 K (Hartree): -403.105202
Enthalpy at 298.15 K (Hartree): -403.104258
Free energy at 298.15 K (Hartree): -403.155293
Heat capacity at 298.15 K (cal/mol K): 37.348
Atomization energy at 0 K (kcal/mol): -1906.030349595
Atomization energy at 298.15 K (kcal/mol): -1916.8404471381
Atomization enthalpy at 298.15 K (kcal/mol): -1928.102351161
Atomization free energy at 298.15 K (kcal/mol): -1774.249067032