Molecule SMILES: C#CCCCCC(=O)N
Rotational constants A, B, C (GHz): 6.943, 0.48433, 0.46033
Dipole moment mu (Debye): 3.4613
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 2281.7619
Zero-point vibrational energy (Hartree): 0.168135
Internal energy at 0 K (Hartree): -403.159063
Internal energy at 298.15 K (Hartree): -403.148022
Enthalpy at 298.15 K (Hartree): -403.147078
Free energy at 298.15 K (Hartree): -403.197312
Heat capacity at 298.15 K (cal/mol K): 38.265
Atomization energy at 0 K (kcal/mol): -1932.863261944
Atomization energy at 298.15 K (kcal/mol): -1943.710382518
Atomization enthalpy at 298.15 K (kcal/mol): -1954.972286541
Atomization free energy at 298.15 K (kcal/mol): -1800.616367703