Molecule SMILES: C#Cc1coc(n1)CO
Rotational constants A, B, C (GHz): 3.95794, 1.02576, 0.81878
Dipole moment mu (Debye): 2.5294
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1312.0026
Zero-point vibrational energy (Hartree): 0.099752
Internal energy at 0 K (Hartree): -436.67894
Internal energy at 298.15 K (Hartree): -436.670435
Enthalpy at 298.15 K (Hartree): -436.669491
Free energy at 298.15 K (Hartree): -436.714117
Heat capacity at 298.15 K (cal/mol K): 29.902
Atomization energy at 0 K (kcal/mol): -1495.9337653161
Atomization energy at 298.15 K (kcal/mol): -1503.040304741
Atomization enthalpy at 298.15 K (kcal/mol): -1510.744232734
Atomization free energy at 298.15 K (kcal/mol): -1401.616025071