Molecule SMILES: C#CCN1CCCC1=O
Rotational constants A, B, C (GHz): 2.78377, 1.21985, 0.96266
Dipole moment mu (Debye): 3.5113
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1248.7053
Zero-point vibrational energy (Hartree): 0.148056
Internal energy at 0 K (Hartree): -401.962408
Internal energy at 298.15 K (Hartree): -401.953641
Enthalpy at 298.15 K (Hartree): -401.952697
Free energy at 298.15 K (Hartree): -401.996556
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1809.803099463
Atomization energy at 298.15 K (kcal/mol): -1820.3000700151
Atomization enthalpy at 298.15 K (kcal/mol): -1830.375982028
Atomization free energy at 298.15 K (kcal/mol): -1688.353752585