Molecule SMILES: CC(=O)C#CCC(=O)N
Rotational constants A, B, C (GHz): 4.74894, 0.64789, 0.57413
Dipole moment mu (Debye): 2.3515
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1836.3932
Zero-point vibrational energy (Hartree): 0.121158
Internal energy at 0 K (Hartree): -437.914578
Internal energy at 298.15 K (Hartree): -437.904268
Enthalpy at 298.15 K (Hartree): -437.903324
Free energy at 298.15 K (Hartree): -437.952472
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -1643.4561111441
Atomization energy at 298.15 K (kcal/mol): -1651.207102312
Atomization enthalpy at 298.15 K (kcal/mol): -1660.097022315
Atomization free energy at 298.15 K (kcal/mol): -1537.47235108