Molecule SMILES: C#CCOc1ccon1
Rotational constants A, B, C (GHz): 7.58061, 0.7975, 0.72483
Dipole moment mu (Debye): 1.5975
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1453.4875
Zero-point vibrational energy (Hartree): 0.099847
Internal energy at 0 K (Hartree): -436.629213
Internal energy at 298.15 K (Hartree): -436.621268
Enthalpy at 298.15 K (Hartree): -436.620324
Free energy at 298.15 K (Hartree): -436.662617
Heat capacity at 298.15 K (cal/mol K): 28.635
Atomization energy at 0 K (kcal/mol): -1464.729625273
Atomization energy at 298.15 K (kcal/mol): -1472.187569738
Atomization enthalpy at 298.15 K (kcal/mol): -1479.891497731
Atomization free energy at 298.15 K (kcal/mol): -1369.299311571