Molecule SMILES: CC#CCCNC(=O)C
Rotational constants A, B, C (GHz): 6.1717, 0.52603, 0.50878
Dipole moment mu (Debye): 3.3897
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 2203.9731
Zero-point vibrational energy (Hartree): 0.167976
Internal energy at 0 K (Hartree): -403.16778
Internal energy at 298.15 K (Hartree): -403.156181
Enthalpy at 298.15 K (Hartree): -403.155237
Free energy at 298.15 K (Hartree): -403.208874
Heat capacity at 298.15 K (cal/mol K): 38.076
Atomization energy at 0 K (kcal/mol): -1938.333257897
Atomization energy at 298.15 K (kcal/mol): -1948.8302284491
Atomization enthalpy at 298.15 K (kcal/mol): -1960.092132472
Atomization free energy at 298.15 K (kcal/mol): -1807.871626761