Molecule SMILES: CC#CCc1ccno1
Rotational constants A, B, C (GHz): 4.25301, 0.7954, 0.74756
Dipole moment mu (Debye): 2.9497
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1549.3708
Zero-point vibrational energy (Hartree): 0.123543
Internal energy at 0 K (Hartree): -400.721948
Internal energy at 298.15 K (Hartree): -400.71304
Enthalpy at 298.15 K (Hartree): -400.712096
Free energy at 298.15 K (Hartree): -400.758633
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1659.2549052371
Atomization energy at 298.15 K (kcal/mol): -1667.8862915321
Atomization enthalpy at 298.15 K (kcal/mol): -1676.776211535
Atomization free energy at 298.15 K (kcal/mol): -1552.7685104641