Molecule SMILES: CC1OC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.12558, 1.3481, 1.1376
Dipole moment mu (Debye): 5.4684
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1088.7408
Zero-point vibrational energy (Hartree): 0.123986
Internal energy at 0 K (Hartree): -437.877154
Internal energy at 298.15 K (Hartree): -437.869254
Enthalpy at 298.15 K (Hartree): -437.86831
Free energy at 298.15 K (Hartree): -437.909908
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1619.9722143281
Atomization energy at 298.15 K (kcal/mol): -1629.2355021861
Atomization enthalpy at 298.15 K (kcal/mol): -1638.125422189
Atomization free energy at 298.15 K (kcal/mol): -1510.7630580041