Molecule SMILES: CCN=COCC#N
Rotational constants A, B, C (GHz): 4.07137, 0.95737, 0.84
Dipole moment mu (Debye): 3.275
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1357.9693
Zero-point vibrational energy (Hartree): 0.12874
Internal energy at 0 K (Hartree): -379.919557
Internal energy at 298.15 K (Hartree): -379.910609
Enthalpy at 298.15 K (Hartree): -379.909664
Free energy at 298.15 K (Hartree): -379.954452
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1538.157590908
Atomization energy at 298.15 K (kcal/mol): -1546.762621825
Atomization enthalpy at 298.15 K (kcal/mol): -1555.652541828
Atomization free energy at 298.15 K (kcal/mol): -1432.681485625