Molecule SMILES: CCC(C#C)C(=O)NC
Rotational constants A, B, C (GHz): 2.39225, 1.11462, 0.80249
Dipole moment mu (Debye): 2.9873
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1470.9673
Zero-point vibrational energy (Hartree): 0.168281
Internal energy at 0 K (Hartree): -403.156561
Internal energy at 298.15 K (Hartree): -403.14568
Enthalpy at 298.15 K (Hartree): -403.144735
Free energy at 298.15 K (Hartree): -403.193565
Heat capacity at 298.15 K (cal/mol K): 38.174
Atomization energy at 0 K (kcal/mol): -1931.2932344261
Atomization energy at 298.15 K (kcal/mol): -1942.2407564401
Atomization enthalpy at 298.15 K (kcal/mol): -1953.502032954
Atomization free energy at 298.15 K (kcal/mol): -1798.2650914801