Molecule SMILES: C#CCCc1ccon1
Rotational constants A, B, C (GHz): 6.82398, 0.71956, 0.68145
Dipole moment mu (Debye): 2.7407
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1580.7886
Zero-point vibrational energy (Hartree): 0.123696
Internal energy at 0 K (Hartree): -400.712715
Internal energy at 298.15 K (Hartree): -400.704321
Enthalpy at 298.15 K (Hartree): -400.703377
Free energy at 298.15 K (Hartree): -400.747096
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1653.46111464
Atomization energy at 298.15 K (kcal/mol): -1662.4150405611
Atomization enthalpy at 298.15 K (kcal/mol): -1671.304960564
Atomization free energy at 298.15 K (kcal/mol): -1545.5289391311