Molecule SMILES: OC1C2C3OC3(C#N)C12
Rotational constants A, B, C (GHz): 2.67067, 1.70514, 1.23981
Dipole moment mu (Debye): 5.7615
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 971.8073
Zero-point vibrational energy (Hartree): 0.100376
Internal energy at 0 K (Hartree): -436.622624
Internal energy at 298.15 K (Hartree): -436.615267
Enthalpy at 298.15 K (Hartree): -436.614323
Free energy at 298.15 K (Hartree): -436.654471
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1460.594968472
Atomization energy at 298.15 K (kcal/mol): -1468.421888229
Atomization enthalpy at 298.15 K (kcal/mol): -1476.125816222
Atomization free energy at 298.15 K (kcal/mol): -1364.187623257