Molecule SMILES: C#CCCc1cnno1
Rotational constants A, B, C (GHz): 7.17874, 0.73144, 0.69031
Dipole moment mu (Debye): 3.5364
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1540.7781
Zero-point vibrational energy (Hartree): 0.111212
Internal energy at 0 K (Hartree): -416.756019
Internal energy at 298.15 K (Hartree): -416.747653
Enthalpy at 298.15 K (Hartree): -416.746709
Free energy at 298.15 K (Hartree): -416.790245
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1532.030593032
Atomization energy at 298.15 K (kcal/mol): -1540.1129089521
Atomization enthalpy at 298.15 K (kcal/mol): -1548.4098329501
Atomization free energy at 298.15 K (kcal/mol): -1430.3785275951