Molecule SMILES: C#CCCc1ncco1
Rotational constants A, B, C (GHz): 7.17316, 0.74805, 0.68304
Dipole moment mu (Debye): 1.5023
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1562.5268
Zero-point vibrational energy (Hartree): 0.12406
Internal energy at 0 K (Hartree): -400.751465
Internal energy at 298.15 K (Hartree): -400.743064
Enthalpy at 298.15 K (Hartree): -400.74212
Free energy at 298.15 K (Hartree): -400.785939
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1677.77708839
Atomization energy at 298.15 K (kcal/mol): -1686.7266217481
Atomization enthalpy at 298.15 K (kcal/mol): -1695.616541751
Atomization free energy at 298.15 K (kcal/mol): -1569.903271218