Molecule SMILES: c1coc(c1C#N)CO
Rotational constants A, B, C (GHz): 2.29456, 1.68278, 0.99335
Dipole moment mu (Debye): 4.0623
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1105.2477
Zero-point vibrational energy (Hartree): 0.101631
Internal energy at 0 K (Hartree): -436.722753
Internal energy at 298.15 K (Hartree): -436.714756
Enthalpy at 298.15 K (Hartree): -436.713812
Free energy at 298.15 K (Hartree): -436.756202
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1523.4268171331
Atomization energy at 298.15 K (kcal/mol): -1530.8521311301
Atomization enthalpy at 298.15 K (kcal/mol): -1538.556059123
Atomization free energy at 298.15 K (kcal/mol): -1428.024741336