Molecule SMILES: C#CCCc1ncon1
Rotational constants A, B, C (GHz): 7.1114, 0.73787, 0.69453
Dipole moment mu (Debye): 1.1946
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1534.3506
Zero-point vibrational energy (Hartree): 0.112312
Internal energy at 0 K (Hartree): -416.77823
Internal energy at 298.15 K (Hartree): -416.770035
Enthalpy at 298.15 K (Hartree): -416.769091
Free energy at 298.15 K (Hartree): -416.812288
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1545.968195431
Atomization energy at 298.15 K (kcal/mol): -1554.1578153901
Atomization enthalpy at 298.15 K (kcal/mol): -1562.4547393881
Atomization free energy at 298.15 K (kcal/mol): -1444.2107084821