Molecule SMILES: COc1c(onn1)C#C
Rotational constants A, B, C (GHz): 2.53989, 1.50624, 0.95121
Dipole moment mu (Debye): 3.0628
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1149.5548
Zero-point vibrational energy (Hartree): 0.08733
Internal energy at 0 K (Hartree): -452.674579
Internal energy at 298.15 K (Hartree): -452.666473
Enthalpy at 298.15 K (Hartree): -452.665529
Free energy at 298.15 K (Hartree): -452.707813
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1344.593027223
Atomization energy at 298.15 K (kcal/mol): -1351.060762486
Atomization enthalpy at 298.15 K (kcal/mol): -1358.1716944741
Atomization free energy at 298.15 K (kcal/mol): -1255.4334109581