Molecule SMILES: O=C1CCCC(N1)C#C
Rotational constants A, B, C (GHz): 2.82205, 1.23123, 0.90549
Dipole moment mu (Debye): 3.6534
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1264.7161
Zero-point vibrational energy (Hartree): 0.148742
Internal energy at 0 K (Hartree): -401.964478
Internal energy at 298.15 K (Hartree): -401.956018
Enthalpy at 298.15 K (Hartree): -401.955074
Free energy at 298.15 K (Hartree): -401.997851
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1811.1020430931
Atomization energy at 298.15 K (kcal/mol): -1821.791658908
Atomization enthalpy at 298.15 K (kcal/mol): -1831.867570921
Atomization free energy at 298.15 K (kcal/mol): -1689.1663767401