Molecule SMILES: COCCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.50456, 0.79795, 0.62985
Dipole moment mu (Debye): 2.5469
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1728.5074
Zero-point vibrational energy (Hartree): 0.144557
Internal energy at 0 K (Hartree): -439.091046
Internal energy at 298.15 K (Hartree): -439.080594
Enthalpy at 298.15 K (Hartree): -439.07965
Free energy at 298.15 K (Hartree): -439.128388
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -1753.8487494421
Atomization energy at 298.15 K (kcal/mol): -1763.2877398201
Atomization enthalpy at 298.15 K (kcal/mol): -1773.363651833
Atomization free energy at 298.15 K (kcal/mol): -1634.1476426381