Molecule SMILES: CN=COCC(=O)C#N
Rotational constants A, B, C (GHz): 5.35058, 0.68446, 0.64463
Dipole moment mu (Debye): 2.553
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1681.6833
Zero-point vibrational energy (Hartree): 0.109216
Internal energy at 0 K (Hartree): -453.944542
Internal energy at 298.15 K (Hartree): -453.934865
Enthalpy at 298.15 K (Hartree): -453.933921
Free energy at 298.15 K (Hartree): -453.980486
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1513.6546194761
Atomization energy at 298.15 K (kcal/mol): -1520.913643588
Atomization enthalpy at 298.15 K (kcal/mol): -1529.210567586
Atomization free energy at 298.15 K (kcal/mol): -1412.824590829